(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C29H38N4O8 — CID 45139402

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H38N4O8/c1-2-3-17-41-29(39)33-14-12-32(13-15-33)28(38)23(10-11-26(35)36)31-27(37)25-20-22(40-18-7-16-34)19-24(30-25)21-8-5-4-6-9-21/h4-6,8-9,19-20,23,34H,2-3,7,10-18H2,1H3,(H,31,37)(H,35,36)/t23-/m0/s1
InChIKeyKNLKSDKIXOPILM-QHCPKHFHSA-N
MW570.64 g/mol
LogP2.55
Rot. Bonds14

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45139402) has the molecular formula C29H38N4O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID45139402
Molecular FormulaC29H38N4O8
Molecular Weight570.64 g/mol
Exact Mass570.27
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C29H38N4O8/c1-2-3-17-41-29(39)33-14-12-32(13-15-33)28(38)23(10-11-26(35)36)31-27(37)25-20-22(40-18-7-16-34)19-24(30-25)21-8-5-4-6-9-21/h4-6,8-9,19-20,23,34H,2-3,7,10-18H2,1H3,(H,31,37)(H,35,36)/t23-/m0/s1
InChIKeyKNLKSDKIXOPILM-QHCPKHFHSA-N
XLogP2.55
TPSA158.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

BX 667
CID 16681707
BX 048
CID 16741348
N-[2-(dimethylamino)ethyl]-6-[4-(4-fluorophenoxy)phenyl]-4-methoxypyridine-2-carboxamide
CID 11475352
Ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 22184814
Ethyl 4-[2-[(4-propoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 22184858
(4S)-4-[[4-[(2R)-1-[(2S)-2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599528
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68600653
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139400
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-methoxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139403
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(oxan-4-yloxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
CID 45139404
(4S)-4-[[4-[(1-acetylpiperidin-4-yl)methoxy]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45139405
(4S)-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)-4-[[6-phenyl-4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methoxy]pyridine-2-carbonyl]amino]pentanoic acid
CID 45139406

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45139402) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is KNLKSDKIXOPILM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38N4O8/c1-2-3-17-41-29(39)33-14-12-32(13-15-33)28(38)23(10-11-26(35)36)31-27(37)25-20-22(40-18-7-16-34)19-24(30-25)21-8-5-4-6-9-21/h4-6,8-9,19-20,23,34H,2-3,7,10-18H2,1H3,(H,31,37)(H,35,36)/t23-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 570.64 g/mol, XLogP of 2.55, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-(3-hydroxypropoxy)-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45139402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).