(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C25H32ClN5O4 — CID 118138591

About (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138591) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 118138591
• Molecular Formula: C25H32ClN5O4
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.21
• IUPAC Name: (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• SMILES: COc1ccc(Cl)c(N2CCCCCC2)c1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
• InChI: InChI=1S/C25H32ClN5O4/c1-35-21-11-10-19(26)22(31-12-4-2-3-5-13-31)18(21)15-29-25(28)30-23(32)17-8-6-16(7-9-17)14-20(27)24(33)34/h6-11,20H,2-5,12-15,27H2,1H3,(H,33,34)(H3,28,29,30,32)/t20-/m0/s1
• InChIKey: KAIXBPAUVVNVSY-FQEVSTJZSA-N
• XLogP: 2.93
• TPSA: 143.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138591) is (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is COc1ccc(Cl)c(N2CCCCCC2)c1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.

What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is KAIXBPAUVVNVSY-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-35-21-11-10-19(26)22(31-12-4-2-3-5-13-31)18(21)15-29-25(28)30-23(32)17-8-6-16(7-9-17)14-20(27)24(33)34/h6-11,20H,2-5,12-15,27H2,1H3,(H,33,34)(H3,28,29,30,32)/t20-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 502.02 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).