2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C35H41Cl2N5O5 — CID 69377024

IUPAC2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCCCCCN(C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O)c1ccccc1C(=O)NCC1CCCCC1
InChIInChI=1S/C35H41Cl2N5O5/c1-2-3-9-18-42(30-13-8-7-12-26(30)32(43)39-20-24-10-5-4-6-11-24)35(47)41-29(34(45)46)19-23-14-16-25(17-15-23)40-33(44)31-27(36)21-38-22-28(31)37/h7-8,12-17,21-22,24,29H,2-6,9-11,18-20H2,1H3,(H,39,43)(H,40,44)(H,41,47)(H,45,46)
InChIKeyMCHXKVOUQRHKPA-UHFFFAOYSA-N
MW682.65 g/mol
LogP7.35
Rot. Bonds14

About 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 69377024) has the molecular formula C35H41Cl2N5O5 and a molecular weight of 682.65 g/mol. Its IUPAC name is 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID69377024
Molecular FormulaC35H41Cl2N5O5
Molecular Weight682.65 g/mol
Exact Mass681.25
IUPAC Name2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESCCCCCN(C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O)c1ccccc1C(=O)NCC1CCCCC1
InChIInChI=1S/C35H41Cl2N5O5/c1-2-3-9-18-42(30-13-8-7-12-26(30)32(43)39-20-24-10-5-4-6-11-24)35(47)41-29(34(45)46)19-23-14-16-25(17-15-23)40-33(44)31-27(36)21-38-22-28(31)37/h7-8,12-17,21-22,24,29H,2-6,9-11,18-20H2,1H3,(H,39,43)(H,40,44)(H,41,47)(H,45,46)
InChIKeyMCHXKVOUQRHKPA-UHFFFAOYSA-N
XLogP7.35
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.65
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 69377024) is 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is CCCCCN(C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O)c1ccccc1C(=O)NCC1CCCCC1.
What is the InChIKey of 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is MCHXKVOUQRHKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N5O5/c1-2-3-9-18-42(30-13-8-7-12-26(30)32(43)39-20-24-10-5-4-6-11-24)35(47)41-29(34(45)46)19-23-14-16-25(17-15-23)40-33(44)31-27(36)21-38-22-28(31)37/h7-8,12-17,21-22,24,29H,2-6,9-11,18-20H2,1H3,(H,39,43)(H,40,44)(H,41,47)(H,45,46).
What are the key properties of 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 682.65 g/mol, XLogP of 7.35, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(cyclohexylmethylcarbamoyl)phenyl]-pentylcarbamoyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69377024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).