[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate

C26H40N6O7 — CID 161364493

About [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate

[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate (PubChem CID 161364493) has the molecular formula C26H40N6O7 and a molecular weight of 548.64 g/mol. Its IUPAC name is [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
• PubChem CID: 161364493
• Molecular Formula: C26H40N6O7
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.30
• IUPAC Name: [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)C(NC(=O)CCC(=O)CN)C(C)C)cc1
• InChI: InChI=1S/C26H40N6O7/c1-16(2)23(32-22(35)11-10-20(33)14-27)21(34)13-18(5-4-12-30-25(28)37)24(36)31-19-8-6-17(7-9-19)15-39-26(38)29-3/h6-9,16,18,23H,4-5,10-15,27H2,1-3H3,(H,29,38)(H,31,36)(H,32,35)(H3,28,30,37)/t18-,23?/m1/s1
• InChIKey: VPQDHVALEZQGRW-FKSKYRLFSA-N
• XLogP: 0.95
• TPSA: 211.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

The IUPAC name of [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate (CID 161364493) is [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate.

What is the SMILES notation for [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

The canonical SMILES for [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)C(NC(=O)CCC(=O)CN)C(C)C)cc1.

What is the InChIKey of [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

The InChIKey is VPQDHVALEZQGRW-FKSKYRLFSA-N. The full InChI is InChI=1S/C26H40N6O7/c1-16(2)23(32-22(35)11-10-20(33)14-27)21(34)13-18(5-4-12-30-25(28)37)24(36)31-19-8-6-17(7-9-19)15-39-26(38)29-3/h6-9,16,18,23H,4-5,10-15,27H2,1-3H3,(H,29,38)(H,31,36)(H,32,35)(H3,28,30,37)/t18-,23?/m1/s1.

What are the key properties of [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate has a molecular weight of 548.64 g/mol, XLogP of 0.95, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 161364493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).