3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C33H42N4O5 — CID 58583653

About 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 58583653) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 58583653
• Molecular Formula: C33H42N4O5
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.32
• IUPAC Name: 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CC(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C33H42N4O5/c1-20(32(41)35-28-16-23-10-11-24(28)14-23)13-30(39)29(15-22-7-4-3-5-8-22)36-33(42)25-17-26(34-21(2)38)19-27(18-25)37-12-6-9-31(37)40/h3-5,7-8,17-20,23-24,28-30,39H,6,9-16H2,1-2H3,(H,34,38)(H,35,41)(H,36,42)/t20-,23?,24?,28?,29+,30+/m1/s1
• InChIKey: HSMIQHKGVOFGKT-NWPQMPMLSA-N
• XLogP: 3.80
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 58583653) is 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CC(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](C)C(=O)NC2CC3CCC2C3)cc(N2CCCC2=O)c1.

What is the InChIKey of 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is HSMIQHKGVOFGKT-NWPQMPMLSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-20(32(41)35-28-16-23-10-11-24(28)14-23)13-30(39)29(15-22-7-4-3-5-8-22)36-33(42)25-17-26(34-21(2)38)19-27(18-25)37-12-6-9-31(37)40/h3-5,7-8,17-20,23-24,28-30,39H,6,9-16H2,1-2H3,(H,34,38)(H,35,41)(H,36,42)/t20-,23?,24?,28?,29+,30+/m1/s1.

What are the key properties of 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 574.72 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[(2S,3S,5R)-6-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 58583653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).