tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate

C31H56N4O6S2 — CID 140664747

About tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate (PubChem CID 140664747) has the molecular formula C31H56N4O6S2 and a molecular weight of 644.95 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate
• PubChem CID: 140664747
• Molecular Formula: C31H56N4O6S2
• Molecular Weight: 644.95 g/mol
• Exact Mass: 644.36
• IUPAC Name: tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate
• SMILES: CCOC(=O)NCC1(CC(=O)NCCSCSCCNC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)CCCCC1
• InChI: InChI=1S/C31H56N4O6S2/c1-5-40-27(38)34-22-30(12-8-6-9-13-30)20-25(36)32-16-18-42-24-43-19-17-33-26(37)21-31(14-10-7-11-15-31)23-35-28(39)41-29(2,3)4/h5-24H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)(H,35,39)
• InChIKey: WQKZRGTYFYXUNG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate (CID 140664747) is tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate is CCOC(=O)NCC1(CC(=O)NCCSCSCCNC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)CCCCC1.

What is the InChIKey of tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate?

The InChIKey is WQKZRGTYFYXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N4O6S2/c1-5-40-27(38)34-22-30(12-8-6-9-13-30)20-25(36)32-16-18-42-24-43-19-17-33-26(37)21-31(14-10-7-11-15-31)23-35-28(39)41-29(2,3)4/h5-24H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)(H,35,39).

What are the key properties of tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate has a molecular weight of 644.95 g/mol, XLogP of 5.59, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-[2-[2-[[2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetyl]amino]ethylsulfanylmethylsulfanyl]ethylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 140664747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).