(4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid

C29H30N4O6 — CID 45140353

IUPAC(4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C29H30N4O6/c34-26(35)15-14-25(31-27(36)24-13-7-12-23(30-24)22-10-5-2-6-11-22)28(37)32-16-18-33(19-17-32)29(38)39-20-21-8-3-1-4-9-21/h1-13,25H,14-20H2,(H,31,36)(H,34,35)/t25-/m0/s1
InChIKeyIBSLJRBNLBOEAO-VWLOTQADSA-N
MW530.58 g/mol
LogP3.19
Rot. Bonds9

About (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid

(4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid (PubChem CID 45140353) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
PubChem CID45140353
Molecular FormulaC29H30N4O6
Molecular Weight530.58 g/mol
Exact Mass530.22
IUPAC Name(4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C29H30N4O6/c34-26(35)15-14-25(31-27(36)24-13-7-12-23(30-24)22-10-5-2-6-11-22)28(37)32-16-18-33(19-17-32)29(38)39-20-21-8-3-1-4-9-21/h1-13,25H,14-20H2,(H,31,36)(H,34,35)/t25-/m0/s1
InChIKeyIBSLJRBNLBOEAO-VWLOTQADSA-N
XLogP3.19
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid (CID 45140353) is (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid is O=C(O)CC[C@H](NC(=O)c1cccc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?
The InChIKey is IBSLJRBNLBOEAO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N4O6/c34-26(35)15-14-25(31-27(36)24-13-7-12-23(30-24)22-10-5-2-6-11-22)28(37)32-16-18-33(19-17-32)29(38)39-20-21-8-3-1-4-9-21/h1-13,25H,14-20H2,(H,31,36)(H,34,35)/t25-/m0/s1.
What are the key properties of (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid?
(4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid has a molecular weight of 530.58 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)-4-[(6-phenylpyridine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 45140353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).