3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide

C31H41N9O7S2 — CID 101079896

About 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide

3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide (PubChem CID 101079896) has the molecular formula C31H41N9O7S2 and a molecular weight of 715.86 g/mol. Its IUPAC name is 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide
• PubChem CID: 101079896
• Molecular Formula: C31H41N9O7S2
• Molecular Weight: 715.86 g/mol
• Exact Mass: 715.26
• IUPAC Name: 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide
• SMILES: NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C31H41N9O7S2/c32-25(41)9-8-19-26(42)36-20(11-17-5-2-1-3-6-17)27(43)38-23(15-49)29(45)39-22(14-48)28(44)37-21(12-18-13-33-16-34-18)31(47)40-10-4-7-24(40)30(46)35-19/h1-3,5-6,13,16,19-24,48-49H,4,7-12,14-15H2,(H2,32,41)(H,33,34)(H,35,46)(H,36,42)(H,37,44)(H,38,43)(H,39,45)/t19-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: RBOPPPWIMYGQAI-BTNSXGMBSA-N
• XLogP: -2.25
• TPSA: 237.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.86
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide?

The IUPAC name of 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide (CID 101079896) is 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide.

What is the SMILES notation for 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide?

The canonical SMILES for 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide is NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide?

The InChIKey is RBOPPPWIMYGQAI-BTNSXGMBSA-N. The full InChI is InChI=1S/C31H41N9O7S2/c32-25(41)9-8-19-26(42)36-20(11-17-5-2-1-3-6-17)27(43)38-23(15-49)29(45)39-22(14-48)28(44)37-21(12-18-13-33-16-34-18)31(47)40-10-4-7-24(40)30(46)35-19/h1-3,5-6,13,16,19-24,48-49H,4,7-12,14-15H2,(H2,32,41)(H,33,34)(H,35,46)(H,36,42)(H,37,44)(H,38,43)(H,39,45)/t19-,20-,21-,22-,23-,24-/m0/s1.

What are the key properties of 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide?

3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide has a molecular weight of 715.86 g/mol, XLogP of -2.25, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide is sourced from PubChem (CID 101079896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).