(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid

C30H40N4O7 — CID 45139953

IUPAC(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H40N4O7/c1-3-5-9-19-41-30(39)34-16-14-33(15-17-34)29(38)24(12-13-27(35)36)32-28(37)26-21-23(40-18-4-2)20-25(31-26)22-10-7-6-8-11-22/h6-8,10-11,20-21,24H,3-5,9,12-19H2,1-2H3,(H,32,37)(H,35,36)/t24-/m0/s1
InChIKeyYSPOYISYMCLSGM-DEOSSOPVSA-N
MW568.67 g/mol
LogP3.97
Rot. Bonds14

About (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid

(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid (PubChem CID 45139953) has the molecular formula C30H40N4O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid
PubChem CID45139953
Molecular FormulaC30H40N4O7
Molecular Weight568.67 g/mol
Exact Mass568.29
IUPAC Name(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid
SMILESCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H40N4O7/c1-3-5-9-19-41-30(39)34-16-14-33(15-17-34)29(38)24(12-13-27(35)36)32-28(37)26-21-23(40-18-4-2)20-25(31-26)22-10-7-6-8-11-22/h6-8,10-11,20-21,24H,3-5,9,12-19H2,1-2H3,(H,32,37)(H,35,36)/t24-/m0/s1
InChIKeyYSPOYISYMCLSGM-DEOSSOPVSA-N
XLogP3.97
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid (CID 45139953) is (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid?
The InChIKey is YSPOYISYMCLSGM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40N4O7/c1-3-5-9-19-41-30(39)34-16-14-33(15-17-34)29(38)24(12-13-27(35)36)32-28(37)26-21-23(40-18-4-2)20-25(31-26)22-10-7-6-8-11-22/h6-8,10-11,20-21,24H,3-5,9,12-19H2,1-2H3,(H,32,37)(H,35,36)/t24-/m0/s1.
What are the key properties of (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid?
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid has a molecular weight of 568.67 g/mol, XLogP of 3.97, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[(6-phenyl-4-propoxypyridine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 45139953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).