Cilengitide

CAT: 0127-BUP07988-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07988-03Size:25 mg

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CAS Number

188968-51-6

Synonyms

EMD 121974

Purity

=98%

Smiles

CC(C)[C@@H]1N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O

Chemical Information

Cilengitide

Cilengitide is an oligopeptide.

CAS Number	188968-51-6
PubChem CID	176873
IUPAC Name	2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Molecular Formula	C27H40N8O7
Molecular Weight	588.7
XLogP	-1
Topological Polar Surface Area	238
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Heavy Atom Count	42
Formal Charge	0
Complexity	1020

SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N

InChI

InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1

InChIKey

AMLYAMJWYAIXIA-VWNVYAMZSA-N

Chemical Structure

2D Structure

CAS: 188968-51-6

CID: 176873

Formula: C27H40N8O7

MW: 588.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	588.7
XLogP3	-1
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	588.30199564
Monoisotopic Mass	588.30199564
Topological Polar Surface Area	238 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
CRB1001069-01	Cilengitide

Cilengitide

Chemical Information

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