[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate

C37H63N5O6 — CID 158907130

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate (PubChem CID 158907130) has the molecular formula C37H63N5O6 and a molecular weight of 673.94 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
• PubChem CID: 158907130
• Molecular Formula: C37H63N5O6
• Molecular Weight: 673.94 g/mol
• Exact Mass: 673.48
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
• SMILES: CC(C)[C@H](NC(=O)CCCCCC(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(C)(C)C)cc1
• InChI: InChI=1S/C37H63N5O6/c1-26(2)32(42-31(44)15-10-9-11-20-36(3,4)5)30(43)24-28(14-12-22-39-34(38)46)33(45)41-29-18-16-27(17-19-29)25-48-35(47)40-23-13-21-37(6,7)8/h16-19,26,28,32H,9-15,20-25H2,1-8H3,(H,40,47)(H,41,45)(H,42,44)(H3,38,39,46)/t28-,32+/m1/s1
• InChIKey: XCDGQBOLEPNELU-NSJVFKKDSA-N
• XLogP: 6.84
• TPSA: 168.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.94
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate (CID 158907130) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate is CC(C)[C@H](NC(=O)CCCCCC(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(C)(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate?

The InChIKey is XCDGQBOLEPNELU-NSJVFKKDSA-N. The full InChI is InChI=1S/C37H63N5O6/c1-26(2)32(42-31(44)15-10-9-11-20-36(3,4)5)30(43)24-28(14-12-22-39-34(38)46)33(45)41-29-18-16-27(17-19-29)25-48-35(47)40-23-13-21-37(6,7)8/h16-19,26,28,32H,9-15,20-25H2,1-8H3,(H,40,47)(H,41,45)(H,42,44)(H3,38,39,46)/t28-,32+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate has a molecular weight of 673.94 g/mol, XLogP of 6.84, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate is sourced from PubChem (CID 158907130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).