2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid

C34H37N5O8 — CID 46889219

IUPAC2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid
SMILESNC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)NC(=O)c2ncccc2C(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C34H37N5O8/c35-33(46)34(16-5-2-6-17-34)39-31(44)26(15-9-19-37-30(43)23-12-7-13-24(20-23)47-21-27(40)41)38-32(45)28-25(14-8-18-36-28)29(42)22-10-3-1-4-11-22/h1,3-4,7-8,10-14,18,20,26H,2,5-6,9,15-17,19,21H2,(H2,35,46)(H,37,43)(H,38,45)(H,39,44)(H,40,41)/t26-/m0/s1
InChIKeyPDGZWKAIBXGMDS-SANMLTNESA-N
MW643.70 g/mol
LogP2.39
Rot. Bonds15

About 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid

2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid (PubChem CID 46889219) has the molecular formula C34H37N5O8 and a molecular weight of 643.70 g/mol. Its IUPAC name is 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid
PubChem CID46889219
Molecular FormulaC34H37N5O8
Molecular Weight643.70 g/mol
Exact Mass643.26
IUPAC Name2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid
SMILESNC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)NC(=O)c2ncccc2C(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C34H37N5O8/c35-33(46)34(16-5-2-6-17-34)39-31(44)26(15-9-19-37-30(43)23-12-7-13-24(20-23)47-21-27(40)41)38-32(45)28-25(14-8-18-36-28)29(42)22-10-3-1-4-11-22/h1,3-4,7-8,10-14,18,20,26H,2,5-6,9,15-17,19,21H2,(H2,35,46)(H,37,43)(H,38,45)(H,39,44)(H,40,41)/t26-/m0/s1
InChIKeyPDGZWKAIBXGMDS-SANMLTNESA-N
XLogP2.39
TPSA206.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.70
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-[[(4S)-5-[(4-carbamoyl-1,1-dioxothian-4-yl)amino]-5-oxo-4-[(4-phenoxybenzoyl)amino]pentyl]carbamoyl]phenoxy]acetic acid
CID 46889223
2-[(1-carbamoylcyclohexyl)carbamoyl]pyridine-3-carboxylic acid
CID 13474728
2-[3-[(1-carbamoylcyclopentyl)methylcarbamoyl]phenoxy]acetic acid
CID 119185603
(3-phenylmethoxyphenyl)-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 139998211
2-[3-(2-methoxyethylcarbamoyl)phenoxy]acetic acid
CID 28762787
5-[(3-carbamoylbenzoyl)amino]-2-methylpentanoic acid
CID 104682792
2-[3-[5-amino-1-[5-(3-cyanopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carbonyl]phenoxy]acetic acid
CID 67335535
2-[3-[(1-cyclopropylcyclobutyl)methylcarbamoyl]phenoxy]acetic acid
CID 120699051
2-[3-[[2-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]phenoxy]acetic acid
CID 153363804
1-[[2-(3-bromophenoxy)acetyl]amino]cyclohexane-1-carboxamide
CID 78903343
3-amino-N-(3-phenoxypropyl)benzamide
CID 62074463
1-[(3-ethoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120539178

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid (CID 46889219) is 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid is NC(=O)C1(NC(=O)[C@H](CCCNC(=O)c2cccc(OCC(=O)O)c2)NC(=O)c2ncccc2C(=O)c2ccccc2)CCCCC1.
What is the InChIKey of 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid?
The InChIKey is PDGZWKAIBXGMDS-SANMLTNESA-N. The full InChI is InChI=1S/C34H37N5O8/c35-33(46)34(16-5-2-6-17-34)39-31(44)26(15-9-19-37-30(43)23-12-7-13-24(20-23)47-21-27(40)41)38-32(45)28-25(14-8-18-36-28)29(42)22-10-3-1-4-11-22/h1,3-4,7-8,10-14,18,20,26H,2,5-6,9,15-17,19,21H2,(H2,35,46)(H,37,43)(H,38,45)(H,39,44)(H,40,41)/t26-/m0/s1.
What are the key properties of 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid?
2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 643.70 g/mol, XLogP of 2.39, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4S)-4-[(3-benzoylpyridine-2-carbonyl)amino]-5-[(1-carbamoylcyclohexyl)amino]-5-oxopentyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 46889219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).