(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid

C27H35N5O6 — CID 54221795

About (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid

(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid (PubChem CID 54221795) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
• PubChem CID: 54221795
• Molecular Formula: C27H35N5O6
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.26
• IUPAC Name: (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
• SMILES: COc1cc(CC(=O)N2CCCN(C(=O)N[C@H](C)CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H35N5O6/c1-18-7-4-5-8-21(18)29-26(36)30-22-10-9-20(16-23(22)38-3)17-24(33)31-11-6-12-32(14-13-31)27(37)28-19(2)15-25(34)35/h4-5,7-10,16,19H,6,11-15,17H2,1-3H3,(H,28,37)(H,34,35)(H2,29,30,36)/t19-/m1/s1
• InChIKey: QDCHQUXUWSSHNZ-LJQANCHMSA-N
• XLogP: 3.30
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid?

The IUPAC name of (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid (CID 54221795) is (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid.

What is the SMILES notation for (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid?

The canonical SMILES for (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid is COc1cc(CC(=O)N2CCCN(C(=O)N[C@H](C)CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid?

The InChIKey is QDCHQUXUWSSHNZ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H35N5O6/c1-18-7-4-5-8-21(18)29-26(36)30-22-10-9-20(16-23(22)38-3)17-24(33)31-11-6-12-32(14-13-31)27(37)28-19(2)15-25(34)35/h4-5,7-10,16,19H,6,11-15,17H2,1-3H3,(H,28,37)(H,34,35)(H2,29,30,36)/t19-/m1/s1.

What are the key properties of (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid?

(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid has a molecular weight of 525.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 54221795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).