(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C30H32N4O6 — CID 24829442

IUPAC(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H32N4O6/c1-2-40-30(39)34-17-15-33(16-18-34)29(38)24(13-14-27(35)36)32-28(37)26-20-23(21-9-5-3-6-10-21)19-25(31-26)22-11-7-4-8-12-22/h3-12,19-20,24H,2,13-18H2,1H3,(H,32,37)(H,35,36)/t24-/m0/s1
InChIKeyQPNBCURWXXUXEF-DEOSSOPVSA-N
MW544.61 g/mol
LogP3.68
Rot. Bonds9

About (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 24829442) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID24829442
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Name(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H32N4O6/c1-2-40-30(39)34-17-15-33(16-18-34)29(38)24(13-14-27(35)36)32-28(37)26-20-23(21-9-5-3-6-10-21)19-25(31-26)22-11-7-4-8-12-22/h3-12,19-20,24H,2,13-18H2,1H3,(H,32,37)(H,35,36)/t24-/m0/s1
InChIKeyQPNBCURWXXUXEF-DEOSSOPVSA-N
XLogP3.68
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid with MolForge

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Related Compounds

CID 131997002
CID 131997002
CID 45141136
CID 45141136
CID 45485957
CID 45485957
CID 46232887
CID 46232887
CID 46232890
CID 46232890
CID 46232894
CID 46232894
CID 46232949
CID 46232949
CID 12002005
CID 12002005
CID 12002012
CID 12002012
CID 24829780
CID 24829780
CID 24829943
CID 24829943
CID 24830601
CID 24830601

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 24829442) is (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is QPNBCURWXXUXEF-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-2-40-30(39)34-17-15-33(16-18-34)29(38)24(13-14-27(35)36)32-28(37)26-20-23(21-9-5-3-6-10-21)19-25(31-26)22-11-7-4-8-12-22/h3-12,19-20,24H,2,13-18H2,1H3,(H,32,37)(H,35,36)/t24-/m0/s1.
What are the key properties of (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
(4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 544.61 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4,6-diphenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 24829442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).