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

C35H59N5O6 — CID 158246894

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

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate (PubChem CID 158246894) has the molecular formula C35H59N5O6 and a molecular weight of 645.89 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate
• PubChem CID: 158246894
• Molecular Formula: C35H59N5O6
• Molecular Weight: 645.89 g/mol
• Exact Mass: 645.45
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)CCC(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCCC(C)(C)C)cc1
• InChI: InChI=1S/C35H59N5O6/c1-24(2)30(39-29(42)17-19-35(6,7)8)28(41)22-26(12-10-20-37-32(36)44)31(43)38-27-15-13-25(14-16-27)23-46-33(45)40(9)21-11-18-34(3,4)5/h13-16,24,26,30H,10-12,17-23H2,1-9H3,(H,38,43)(H,39,42)(H3,36,37,44)/t26-,30+/m1/s1
• InChIKey: BIPWEMDMAUELFB-VIZCGCQYSA-N
• XLogP: 6.01
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.89
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
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-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate (CID 158246894) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate.

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

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

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

The InChIKey is BIPWEMDMAUELFB-VIZCGCQYSA-N. The full InChI is InChI=1S/C35H59N5O6/c1-24(2)30(39-29(42)17-19-35(6,7)8)28(41)22-26(12-10-20-37-32(36)44)31(43)38-27-15-13-25(14-16-27)23-46-33(45)40(9)21-11-18-34(3,4)5/h13-16,24,26,30H,10-12,17-23H2,1-9H3,(H,38,43)(H,39,42)(H3,36,37,44)/t26-,30+/m1/s1.

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

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate has a molecular weight of 645.89 g/mol, XLogP of 6.01, 18 rotatable bonds, 4 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-(4,4-dimethylpentanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)-N-methylcarbamate is sourced from PubChem (CID 158246894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).