1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C21H30N4O4/c1-13(15-7-5-3-2-4-6-8-15)24-21(29)25-18(20(27)28)16(19(25)26)11-14-9-10-23-17(22)12-14/h9-10,12-13,15-16,18H,2-8,11H2,1H3,(H2,22,23)(H,24,29)(H,27,28)/t13-,16-,18+/m1/s1

2.1.3 InChI Key

QPVLDUCHRPJGCJ-QBIMZIAESA-N

2.1.4 Canonical SMILES

CC(C1CCCCCCC1)NC(=O)N2C(C(C2=O)CC3=CC(=NC=C3)N)C(=O)O

2.1.5 Isomeric SMILES

C[C@H](C1CCCCCCC1)NC(=O)N2[C@@H]([C@H](C2=O)CC3=CC(=NC=C3)N)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl16998942

2.3 Create Date

2015-08-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀N₄O₄
Molecular Weight	402.5 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	402.22670545 g/mol
Monoisotopic Mass	402.22670545 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	606
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

EP-7041

EP-7041

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