[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate

C41H65BrN6O9 — CID 159723726

About [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate

[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate (PubChem CID 159723726) has the molecular formula C41H65BrN6O9 and a molecular weight of 865.91 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
• PubChem CID: 159723726
• Molecular Formula: C41H65BrN6O9
• Molecular Weight: 865.91 g/mol
• Exact Mass: 864.40
• IUPAC Name: [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate
• SMILES: CC(C)[C@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(=O)CBr)C(C)C)cc1)C(=O)N(C)C
• InChI: InChI=1S/C41H65BrN6O9/c1-26(2)32(38(54)48(7)8)23-34(51)41(5,6)47-40(56)57-25-28-17-19-30(20-18-28)45-37(53)29(14-13-21-44-39(43)55)22-33(50)36(27(3)4)46-35(52)16-12-10-9-11-15-31(49)24-42/h17-20,26-27,29,32,36H,9-16,21-25H2,1-8H3,(H,45,53)(H,46,52)(H,47,56)(H3,43,44,55)/t29-,32+,36+/m1/s1
• InChIKey: YWWUAEHXWPOQAG-NHJGKXACSA-N
• XLogP: 5.42
• TPSA: 223.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.91
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The IUPAC name of [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate (CID 159723726) is [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate is CC(C)[C@H](CC(=O)C(C)(C)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(=O)CBr)C(C)C)cc1)C(=O)N(C)C.

What is the InChIKey of [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

The InChIKey is YWWUAEHXWPOQAG-NHJGKXACSA-N. The full InChI is InChI=1S/C41H65BrN6O9/c1-26(2)32(38(54)48(7)8)23-34(51)41(5,6)47-40(56)57-25-28-17-19-30(20-18-28)45-37(53)29(14-13-21-44-39(43)55)22-33(50)36(27(3)4)46-35(52)16-12-10-9-11-15-31(49)24-42/h17-20,26-27,29,32,36H,9-16,21-25H2,1-8H3,(H,45,53)(H,46,52)(H,47,56)(H3,43,44,55)/t29-,32+,36+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate?

[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate has a molecular weight of 865.91 g/mol, XLogP of 5.42, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(5S)-5-(dimethylcarbamoyl)-2,6-dimethyl-3-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 159723726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).