tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate

C39H53N7O10S4 — CID 155657050

About tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate

tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate (PubChem CID 155657050) has the molecular formula C39H53N7O10S4 and a molecular weight of 908.16 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate
• PubChem CID: 155657050
• Molecular Formula: C39H53N7O10S4
• Molecular Weight: 908.16 g/mol
• Exact Mass: 907.27
• IUPAC Name: tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate
• SMILES: CCCCOn1c(C(=O)NC[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(C(=O)N3CCSC3=S)c(=O)n2OCCCC)ccc(C(=O)N2CCSC2=S)c1=O
• InChI: InChI=1S/C39H53N7O10S4/c1-6-8-20-54-45-28(15-13-26(34(45)51)32(49)43-18-22-59-37(43)57)30(47)41-24-25(12-10-11-17-40-36(53)56-39(3,4)5)42-31(48)29-16-14-27(33(50)44-19-23-60-38(44)58)35(52)46(29)55-21-9-7-2/h13-16,25H,6-12,17-24H2,1-5H3,(H,40,53)(H,41,47)(H,42,48)/t25-/m0/s1
• InChIKey: NTSBHTFSYMUXBF-VWLOTQADSA-N
• XLogP: 3.64
• TPSA: 199.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.16
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate (CID 155657050) is tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate is CCCCOn1c(C(=O)NC[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(C(=O)N3CCSC3=S)c(=O)n2OCCCC)ccc(C(=O)N2CCSC2=S)c1=O.

What is the InChIKey of tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate?

The InChIKey is NTSBHTFSYMUXBF-VWLOTQADSA-N. The full InChI is InChI=1S/C39H53N7O10S4/c1-6-8-20-54-45-28(15-13-26(34(45)51)32(49)43-18-22-59-37(43)57)30(47)41-24-25(12-10-11-17-40-36(53)56-39(3,4)5)42-31(48)29-16-14-27(33(50)44-19-23-60-38(44)58)35(52)46(29)55-21-9-7-2/h13-16,25H,6-12,17-24H2,1-5H3,(H,40,53)(H,41,47)(H,42,48)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate?

tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate has a molecular weight of 908.16 g/mol, XLogP of 3.64, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5,6-bis[[1-butoxy-6-oxo-5-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridine-2-carbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 155657050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).