benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate

C31H44N4O8S2 — CID 25009776

IUPACbenzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate
SMILESCC(C)[C@H]1NC(=O)C2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)N2)OC(=O)C[C@@H]1O
InChIInChI=1S/C31H44N4O8S2/c1-20(2)28-25(36)17-27(38)43-22-12-7-9-15-44-45-19-24(30(40)35-28)34-29(39)23(33-26(37)16-22)13-6-8-14-32-31(41)42-18-21-10-4-3-5-11-21/h3-5,7,10-12,20,22-25,28,36H,6,8-9,13-19H2,1-2H3,(H,32,41)(H,33,37)(H,34,39)(H,35,40)/b12-7+/t22-,23-,24?,25+,28-/m1/s1
InChIKeyRUIWYIHZZUYFEA-VBYZQPTESA-N
MW664.85 g/mol
LogP2.60
Rot. Bonds8

About benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate

benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate (PubChem CID 25009776) has the molecular formula C31H44N4O8S2 and a molecular weight of 664.85 g/mol. Its IUPAC name is benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate
PubChem CID25009776
Molecular FormulaC31H44N4O8S2
Molecular Weight664.85 g/mol
Exact Mass664.26
IUPAC Namebenzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate
SMILESCC(C)[C@H]1NC(=O)C2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)N2)OC(=O)C[C@@H]1O
InChIInChI=1S/C31H44N4O8S2/c1-20(2)28-25(36)17-27(38)43-22-12-7-9-15-44-45-19-24(30(40)35-28)34-29(39)23(33-26(37)16-22)13-6-8-14-32-31(41)42-18-21-10-4-3-5-11-21/h3-5,7,10-12,20,22-25,28,36H,6,8-9,13-19H2,1-2H3,(H,32,41)(H,33,37)(H,34,39)(H,35,40)/b12-7+/t22-,23-,24?,25+,28-/m1/s1
InChIKeyRUIWYIHZZUYFEA-VBYZQPTESA-N
XLogP2.60
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.85
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate (CID 25009776) is benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate is CC(C)[C@H]1NC(=O)C2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)N2)OC(=O)C[C@@H]1O.
What is the InChIKey of benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate?
The InChIKey is RUIWYIHZZUYFEA-VBYZQPTESA-N. The full InChI is InChI=1S/C31H44N4O8S2/c1-20(2)28-25(36)17-27(38)43-22-12-7-9-15-44-45-19-24(30(40)35-28)34-29(39)23(33-26(37)16-22)13-6-8-14-32-31(41)42-18-21-10-4-3-5-11-21/h3-5,7,10-12,20,22-25,28,36H,6,8-9,13-19H2,1-2H3,(H,32,41)(H,33,37)(H,34,39)(H,35,40)/b12-7+/t22-,23-,24?,25+,28-/m1/s1.
What are the key properties of benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate?
benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate has a molecular weight of 664.85 g/mol, XLogP of 2.60, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate is sourced from PubChem (CID 25009776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).