[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C29H46N4O6 — CID 165088520

About [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 165088520) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 165088520
• Molecular Formula: C29H46N4O6
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.34
• IUPAC Name: [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)C(NC(=O)C(C)(C)C)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C29H46N4O6/c1-18(2)23(33-25(36)28(3,4)5)22(34)16-20(10-9-15-31-27(30)38)24(35)32-21-13-11-19(12-14-21)17-39-26(37)29(6,7)8/h11-14,18,20,23H,9-10,15-17H2,1-8H3,(H,32,35)(H,33,36)(H3,30,31,38)/t20-,23?/m1/s1
• InChIKey: BWBAWBVIZMQNHC-PPUHSXQSSA-N
• XLogP: 3.93
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.93
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)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 165088520) is [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

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

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

What is the InChIKey of [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is BWBAWBVIZMQNHC-PPUHSXQSSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-18(2)23(33-25(36)28(3,4)5)22(34)16-20(10-9-15-31-27(30)38)24(35)32-21-13-11-19(12-14-21)17-39-26(37)29(6,7)8/h11-14,18,20,23H,9-10,15-17H2,1-8H3,(H,32,35)(H,33,36)(H3,30,31,38)/t20-,23?/m1/s1.

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

[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 546.71 g/mol, XLogP of 3.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 165088520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).