benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate

C31H46N4O8S2 — CID 123497931

About benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate

benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate (PubChem CID 123497931) has the molecular formula C31H46N4O8S2 and a molecular weight of 666.86 g/mol. Its IUPAC name is benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate
• PubChem CID: 123497931
• Molecular Formula: C31H46N4O8S2
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.28
• IUPAC Name: benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)C[C@@H](C=CCCS)OC(=O)C[C@@H]1O
• InChI: InChI=1S/C31H46N4O8S2/c1-20(2)28-25(36)17-27(38)43-22(12-7-9-15-44)16-26(37)33-23(29(39)34-24(19-45)30(40)35-28)13-6-8-14-32-31(41)42-18-21-10-4-3-5-11-21/h3-5,7,10-12,20,22-25,28,36,44-45H,6,8-9,13-19H2,1-2H3,(H,32,41)(H,33,37)(H,34,39)(H,35,40)/t22-,23-,24-,25+,28-/m1/s1
• InChIKey: KWZOEJLSLYSYEY-MCGNWXOFSA-N
• XLogP: 2.07
• TPSA: 172.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate (CID 123497931) is benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate is CC(C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)C[C@@H](C=CCCS)OC(=O)C[C@@H]1O.

What is the InChIKey of benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate?

The InChIKey is KWZOEJLSLYSYEY-MCGNWXOFSA-N. The full InChI is InChI=1S/C31H46N4O8S2/c1-20(2)28-25(36)17-27(38)43-22(12-7-9-15-44)16-26(37)33-23(29(39)34-24(19-45)30(40)35-28)13-6-8-14-32-31(41)42-18-21-10-4-3-5-11-21/h3-5,7,10-12,20,22-25,28,36,44-45H,6,8-9,13-19H2,1-2H3,(H,32,41)(H,33,37)(H,34,39)(H,35,40)/t22-,23-,24-,25+,28-/m1/s1.

What are the key properties of benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate?

benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate has a molecular weight of 666.86 g/mol, XLogP of 2.07, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(2S,6R,9S,12R,13S)-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-2-(4-sulfanylbut-1-enyl)-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadec-6-yl]butyl]carbamate is sourced from PubChem (CID 123497931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).