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PC5-VC-PAB-MMAE

CAT: 0607-BA2626-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2626-10Size:10 mg
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CAS Number
2922216-98-4
Form
A solid
Molecular Formula
C69H99F5N10O15
Molecular Weight
1403.57
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

PC5-VC-Pab-mmae
CAS Number2922216-98-4
PubChem CID171706640
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
Molecular FormulaC69H99F5N10O15
Molecular Weight1403.6
XLogP6.8
Topological Polar Surface Area336
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count20
Rotatable Bond Count39
Heavy Atom Count99
Formal Charge0
Complexity2610
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCC(=O)OC4=C(C(=C(C(=C4F)F)F)F)F
InChI
InChI=1S/C69H99F5N10O15/c1-15-39(8)59(47(96-13)34-49(86)84-33-21-25-46(84)61(97-14)40(9)63(89)77-41(10)60(88)43-22-17-16-18-23-43)82(11)67(93)57(37(4)5)81-66(92)58(38(6)7)83(12)69(95)98-35-42-28-30-44(31-29-42)78-64(90)45(24-20-32-76-68(75)94)79-65(91)56(36(2)3)80-48(85)26-19-27-50(87)99-62-54(73)52(71)51(70)53(72)55(62)74/h16-18,22-23,28-31,36-41,45-47,56-61,88H,15,19-21,24-27,32-35H2,1-14H3,(H,77,89)(H,78,90)(H,79,91)(H,80,85)(H,81,92)(H3,75,76,94)/t39-,40+,41+,45-,46-,47+,56-,57-,58-,59-,60+,61+/m0/s1
InChIKey
ZZSMZLNVMAIJOK-OTAUHYOLSA-N
Chemical Structure
2D Structure
2D structure of PC5-VC-Pab-mmae
CAS: 2922216-98-4
CID: 171706640
Formula: C69H99F5N10O15
MW: 1403.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1403.6
XLogP36.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count20
Rotatable Bond Count39
Exact Mass1402.72115330
Monoisotopic Mass1402.72115330
Topological Polar Surface Area336 Ų
Heavy Atom Count99
Formal Charge0
Complexity2610
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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