benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate

C35H34N2O6S — CID 25228893

About benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate

benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate (PubChem CID 25228893) has the molecular formula C35H34N2O6S and a molecular weight of 610.73 g/mol. Its IUPAC name is benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate
• PubChem CID: 25228893
• Molecular Formula: C35H34N2O6S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.21
• IUPAC Name: benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H]1OC(=S)O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H34N2O6S/c38-33(40-23-27-17-9-3-10-18-27)36-29(21-25-13-5-1-6-14-25)31-32(43-35(44)42-31)30(22-26-15-7-2-8-16-26)37-34(39)41-24-28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,36,38)(H,37,39)/t29-,30-,31+,32+/m0/s1
• InChIKey: XDMAHSFRGYUNGC-GASGPIRDSA-N
• XLogP: 6.13
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate?

The IUPAC name of benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate (CID 25228893) is benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate?

The canonical SMILES for benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H]1OC(=S)O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate?

The InChIKey is XDMAHSFRGYUNGC-GASGPIRDSA-N. The full InChI is InChI=1S/C35H34N2O6S/c38-33(40-23-27-17-9-3-10-18-27)36-29(21-25-13-5-1-6-14-25)31-32(43-35(44)42-31)30(22-26-15-7-2-8-16-26)37-34(39)41-24-28-19-11-4-12-20-28/h1-20,29-32H,21-24H2,(H,36,38)(H,37,39)/t29-,30-,31+,32+/m0/s1.

What are the key properties of benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate?

benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate has a molecular weight of 610.73 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S)-2-phenyl-1-[(4R,5R)-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-2-sulfanylidene-1,3-dioxolan-4-yl]ethyl]carbamate is sourced from PubChem (CID 25228893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).