2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid

C31H45N3O7 — CID 46241911

About 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid

2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid (PubChem CID 46241911) has the molecular formula C31H45N3O7 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid
• PubChem CID: 46241911
• Molecular Formula: C31H45N3O7
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.33
• IUPAC Name: 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid
• SMILES: CCCC[C@H](C)[C@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N(C2CCCCC2)[C@@H](CC(=O)O)C(=O)O1
• InChI: InChI=1S/C31H45N3O7/c1-4-5-12-20(2)26-19-27(35)33-24(17-22-13-8-6-9-14-22)29(38)32-21(3)30(39)34(23-15-10-7-11-16-23)25(18-28(36)37)31(40)41-26/h6,8-9,13-14,20-21,23-26H,4-5,7,10-12,15-19H2,1-3H3,(H,32,38)(H,33,35)(H,36,37)/t20-,21+,24+,25-,26+/m0/s1
• InChIKey: SEGWBDKIGZJUFI-FPRYVRSGSA-N
• XLogP: 3.37
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid?

The IUPAC name of 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid (CID 46241911) is 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid is CCCC[C@H](C)[C@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N(C2CCCCC2)[C@@H](CC(=O)O)C(=O)O1.

What is the InChIKey of 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid?

The InChIKey is SEGWBDKIGZJUFI-FPRYVRSGSA-N. The full InChI is InChI=1S/C31H45N3O7/c1-4-5-12-20(2)26-19-27(35)33-24(17-22-13-8-6-9-14-22)29(38)32-21(3)30(39)34(23-15-10-7-11-16-23)25(18-28(36)37)31(40)41-26/h6,8-9,13-14,20-21,23-26H,4-5,7,10-12,15-19H2,1-3H3,(H,32,38)(H,33,35)(H,36,37)/t20-,21+,24+,25-,26+/m0/s1.

What are the key properties of 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid?

2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid has a molecular weight of 571.72 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid is sourced from PubChem (CID 46241911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).