2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide

C43H66N8O8S — CID 151891318

About 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide

2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide (PubChem CID 151891318) has the molecular formula C43H66N8O8S and a molecular weight of 855.12 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide
• PubChem CID: 151891318
• Molecular Formula: C43H66N8O8S
• Molecular Weight: 855.12 g/mol
• Exact Mass: 854.47
• IUPAC Name: 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide
• SMILES: CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C(C(=O)NC2CCCCC2)C(C)C)C1=O
• InChI: InChI=1S/C43H66N8O8S/c1-26(2)23-32-42(58)50-21-12-17-33(50)39(55)48-30(18-19-35(44)52)38(54)45-25-36(53)47-31(20-22-60-5)43(59)51(34(40(56)49-32)24-28-13-8-6-9-14-28)37(27(3)4)41(57)46-29-15-10-7-11-16-29/h6,8-9,13-14,26-27,29-34,37H,7,10-12,15-25H2,1-5H3,(H2,44,52)(H,45,54)(H,46,57)(H,47,53)(H,48,55)(H,49,56)/t30-,31-,32-,33-,34-,37?/m0/s1
• InChIKey: SQUHRAQSYMCRHJ-WGACNDMHSA-N
• XLogP: 1.54
• TPSA: 229.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.12
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide?

The IUPAC name of 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide (CID 151891318) is 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide.

What is the SMILES notation for 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide?

The canonical SMILES for 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide is CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C(C(=O)NC2CCCCC2)C(C)C)C1=O.

What is the InChIKey of 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide?

The InChIKey is SQUHRAQSYMCRHJ-WGACNDMHSA-N. The full InChI is InChI=1S/C43H66N8O8S/c1-26(2)23-32-42(58)50-21-12-17-33(50)39(55)48-30(18-19-35(44)52)38(54)45-25-36(53)47-31(20-22-60-5)43(59)51(34(40(56)49-32)24-28-13-8-6-9-14-28)37(27(3)4)41(57)46-29-15-10-7-11-16-29/h6,8-9,13-14,26-27,29-34,37H,7,10-12,15-25H2,1-5H3,(H2,44,52)(H,45,54)(H,46,57)(H,47,53)(H,48,55)(H,49,56)/t30-,31-,32-,33-,34-,37?/m0/s1.

What are the key properties of 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide?

2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide has a molecular weight of 855.12 g/mol, XLogP of 1.54, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,18S)-15-(3-amino-3-oxopropyl)-6-benzyl-3-(2-methylpropyl)-9-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-7-yl]-N-cyclohexyl-3-methylbutanamide is sourced from PubChem (CID 151891318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).