1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-5-[[amino-(methylcarbamoylamino)methylidene]amino]pentanoyl]-methylamino]-3-phenylpropanoyl]amino]butanedioic acid

2.1.2 InChI

InChI=1S/C27H40N8O9/c1-15(31-16(2)36)22(39)32-18(11-8-12-30-26(28)34-27(44)29-3)24(41)35(4)20(13-17-9-6-5-7-10-17)23(40)33-19(25(42)43)14-21(37)38/h5-7,9-10,15,18-20H,8,11-14H2,1-4H3,(H,31,36)(H,32,39)(H,33,40)(H,37,38)(H,42,43)(H4,28,29,30,34,44)/t15-,18+,19+,20+/m1/s1

2.1.3 InChI Key

SJHMDURLSNWSOY-TTYHFUOFSA-N

2.1.4 Canonical SMILES

CC(C(=O)NC(CCCN=C(N)NC(=O)NC)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C

2.1.5 Isomeric SMILES

C[C@H](C(=O)N[C@@H](CCCN=C(N)NC(=O)NC)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Bdbm81341

2.3 Create Date

2008-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₀N₈O₉
Molecular Weight	620.7 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	17
Exact Mass	620.29182488 g/mol
Monoisotopic Mass	620.29182488 g/mol
Topological Polar Surface Area	262 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1080
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

Tetrapeptide

Tetrapeptide

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