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

C30H41N5O7 — CID 45140929

IUPAC(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCOC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H41N5O7/c1-4-5-18-42-30(40)35-15-13-34(14-16-35)29(39)24(11-12-27(36)37)32-28(38)26-21-23(33(2)17-19-41-3)20-25(31-26)22-9-7-6-8-10-22/h6-10,20-21,24H,4-5,11-19H2,1-3H3,(H,32,38)(H,36,37)/t24-/m0/s1
InChIKeyJHLKESIAKMBCBI-DEOSSOPVSA-N
MW583.69 g/mol
LogP2.88
Rot. Bonds14

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45140929) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID45140929
Molecular FormulaC30H41N5O7
Molecular Weight583.69 g/mol
Exact Mass583.30
IUPAC Name(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCOC)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C30H41N5O7/c1-4-5-18-42-30(40)35-15-13-34(14-16-35)29(39)24(11-12-27(36)37)32-28(38)26-21-23(33(2)17-19-41-3)20-25(31-26)22-9-7-6-8-10-22/h6-10,20-21,24H,4-5,11-19H2,1-3H3,(H,32,38)(H,36,37)/t24-/m0/s1
InChIKeyJHLKESIAKMBCBI-DEOSSOPVSA-N
XLogP2.88
TPSA141.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45140929) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCOC)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is JHLKESIAKMBCBI-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-4-5-18-42-30(40)35-15-13-34(14-16-35)29(39)24(11-12-27(36)37)32-28(38)26-21-23(33(2)17-19-41-3)20-25(31-26)22-9-7-6-8-10-22/h6-10,20-21,24H,4-5,11-19H2,1-3H3,(H,32,38)(H,36,37)/t24-/m0/s1.
What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 583.69 g/mol, XLogP of 2.88, 14 rotatable bonds, 2 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-[2-methoxyethyl(methyl)amino]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45140929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).