tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate

C39H61N5O7S2 — CID 146201847

About tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate

tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate (PubChem CID 146201847) has the molecular formula C39H61N5O7S2 and a molecular weight of 776.08 g/mol. Its IUPAC name is tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate
• PubChem CID: 146201847
• Molecular Formula: C39H61N5O7S2
• Molecular Weight: 776.08 g/mol
• Exact Mass: 775.40
• IUPAC Name: tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCCCNC(=O)OC(C)(C)C)C(C)(C)S)cc1
• InChI: InChI=1S/C39H61N5O7S2/c1-26(28-16-18-29(19-17-28)33-27(2)41-25-53-33)42-35(47)31-23-30(45)24-44(31)36(48)34(39(6,7)52)43-32(46)15-11-10-14-22-50-21-13-9-8-12-20-40-37(49)51-38(3,4)5/h16-19,25-26,30-31,34,45,52H,8-15,20-24H2,1-7H3,(H,40,49)(H,42,47)(H,43,46)/t26-,30+,31-,34+/m0/s1
• InChIKey: AJUMLGHHKMYQEI-PAUQNOIHSA-N
• XLogP: 6.11
• TPSA: 159.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.08
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate (CID 146201847) is tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOCCCCCCNC(=O)OC(C)(C)C)C(C)(C)S)cc1.

What is the InChIKey of tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate?

The InChIKey is AJUMLGHHKMYQEI-PAUQNOIHSA-N. The full InChI is InChI=1S/C39H61N5O7S2/c1-26(28-16-18-29(19-17-28)33-27(2)41-25-53-33)42-35(47)31-23-30(45)24-44(31)36(48)34(39(6,7)52)43-32(46)15-11-10-14-22-50-21-13-9-8-12-20-40-37(49)51-38(3,4)5/h16-19,25-26,30-31,34,45,52H,8-15,20-24H2,1-7H3,(H,40,49)(H,42,47)(H,43,46)/t26-,30+,31-,34+/m0/s1.

What are the key properties of tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate?

tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate has a molecular weight of 776.08 g/mol, XLogP of 6.11, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[6-[[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexoxy]hexyl]carbamate is sourced from PubChem (CID 146201847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).