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Mc-Val-Cit-PAB-Cl

CAT: 0607-BA2503-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2503-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1639351-92-0
Form
A solid
Molecular Formula
C28H39ClN6O6
Molecular Weight
591.10
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Mc-Val-Cit-PAB-Cl
CAS Number1639351-92-0
PubChem CID117719308
IUPAC NameN-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
Molecular FormulaC28H39ClN6O6
Molecular Weight591.1
XLogP1.3
Topological Polar Surface Area180
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count17
Heavy Atom Count41
Formal Charge0
Complexity948
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CCl)NC(=O)CCCCCN2C(=O)C=CC2=O
InChI
InChI=1S/C28H39ClN6O6/c1-18(2)25(34-22(36)8-4-3-5-16-35-23(37)13-14-24(35)38)27(40)33-21(7-6-15-31-28(30)41)26(39)32-20-11-9-19(17-29)10-12-20/h9-14,18,21,25H,3-8,15-17H2,1-2H3,(H,32,39)(H,33,40)(H,34,36)(H3,30,31,41)/t21-,25-/m0/s1
InChIKey
TUMQZNBKSWFFAZ-OFVILXPXSA-N
Chemical Structure
2D Structure
2D structure of Mc-Val-Cit-PAB-Cl
CAS: 1639351-92-0
CID: 117719308
Formula: C28H39ClN6O6
MW: 591.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight591.1
XLogP31.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count17
Exact Mass590.2619607
Monoisotopic Mass590.2619607
Topological Polar Surface Area180 Ų
Heavy Atom Count41
Formal Charge0
Complexity948
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-112099-01Mc-Val-Cit-PAB-Cl
A12977-200Mc-Val-Cit-PAB-Cl 200mg
A12977-10Mc-Val-Cit-PAB-Cl 10mg
A12977-5Mc-Val-Cit-PAB-Cl 5mg
A12977-100Mc-Val-Cit-PAB-Cl 100mg
A12977-50Mc-Val-Cit-PAB-Cl 50mg
A12977-1Mc-Val-Cit-PAB-Cl 1mg
A12977-25Mc-Val-Cit-PAB-Cl 25mg
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