(3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid

C26H33N5O8 — CID 68526398

About (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid

(3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 68526398) has the molecular formula C26H33N5O8 and a molecular weight of 543.58 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid
• PubChem CID: 68526398
• Molecular Formula: C26H33N5O8
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.23
• IUPAC Name: (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid
• SMILES: COC(=O)NCCCC[C@H](NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)C(=O)NCc1ccc(N)cc1
• InChI: InChI=1S/C26H33N5O8/c1-37-26(36)28-11-3-2-4-19(24(34)29-14-16-5-8-18(27)9-6-16)30-25(35)31-20(13-23(32)33)17-7-10-21-22(12-17)39-15-38-21/h5-10,12,19-20H,2-4,11,13-15,27H2,1H3,(H,28,36)(H,29,34)(H,32,33)(H2,30,31,35)/t19-,20-/m0/s1
• InChIKey: JBVGDYUGDJTXKU-PMACEKPBSA-N
• XLogP: 2.02
• TPSA: 190.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid (CID 68526398) is (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid is COC(=O)NCCCC[C@H](NC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)C(=O)NCc1ccc(N)cc1.

What is the InChIKey of (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid?

The InChIKey is JBVGDYUGDJTXKU-PMACEKPBSA-N. The full InChI is InChI=1S/C26H33N5O8/c1-37-26(36)28-11-3-2-4-19(24(34)29-14-16-5-8-18(27)9-6-16)30-25(35)31-20(13-23(32)33)17-7-10-21-22(12-17)39-15-38-21/h5-10,12,19-20H,2-4,11,13-15,27H2,1H3,(H,28,36)(H,29,34)(H,32,33)(H2,30,31,35)/t19-,20-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid?

(3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 543.58 g/mol, XLogP of 2.02, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 68526398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).