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

C30H31Cl2N5O5 — CID 69376065

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

(2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 69376065) has the molecular formula C30H31Cl2N5O5 and a molecular weight of 612.51 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 69376065
• Molecular Formula: C30H31Cl2N5O5
• Molecular Weight: 612.51 g/mol
• Exact Mass: 611.17
• IUPAC Name: (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
• SMILES: O=C(Nc1ccccc1C(=O)NCC1CCCCC1)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C30H31Cl2N5O5/c31-22-16-33-17-23(32)26(22)28(39)35-20-12-10-18(11-13-20)14-25(29(40)41)37-30(42)36-24-9-5-4-8-21(24)27(38)34-15-19-6-2-1-3-7-19/h4-5,8-13,16-17,19,25H,1-3,6-7,14-15H2,(H,34,38)(H,35,39)(H,40,41)(H2,36,37,42)/t25-/m0/s1
• InChIKey: ZVAOTSBOOJWZEC-VWLOTQADSA-N
• XLogP: 5.77
• TPSA: 149.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.51
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 69376065) is (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is O=C(Nc1ccccc1C(=O)NCC1CCCCC1)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is ZVAOTSBOOJWZEC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31Cl2N5O5/c31-22-16-33-17-23(32)26(22)28(39)35-20-12-10-18(11-13-20)14-25(29(40)41)37-30(42)36-24-9-5-4-8-21(24)27(38)34-15-19-6-2-1-3-7-19/h4-5,8-13,16-17,19,25H,1-3,6-7,14-15H2,(H,34,38)(H,35,39)(H,40,41)(H2,36,37,42)/t25-/m0/s1.

What are the key properties of (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?

(2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 612.51 g/mol, XLogP of 5.77, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(cyclohexylmethylcarbamoyl)phenyl]carbamoylamino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69376065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).