tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate

C36H55N5O6S — CID 166520125

About tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate

tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate (PubChem CID 166520125) has the molecular formula C36H55N5O6S and a molecular weight of 685.93 g/mol. Its IUPAC name is tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate
• PubChem CID: 166520125
• Molecular Formula: C36H55N5O6S
• Molecular Weight: 685.93 g/mol
• Exact Mass: 685.39
• IUPAC Name: tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN(C)C(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C36H55N5O6S/c1-23(25-15-17-26(18-16-25)30-24(2)37-22-48-30)38-32(44)28-20-27(42)21-41(28)33(45)31(35(3,4)5)39-29(43)14-12-10-11-13-19-40(9)34(46)47-36(6,7)8/h15-18,22-23,27-28,31,42H,10-14,19-21H2,1-9H3,(H,38,44)(H,39,43)/t23-,27+,28-,31+/m0/s1
• InChIKey: HOXSXGFJHBCLDT-GOGGMHKJSA-N
• XLogP: 5.61
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.93
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate (CID 166520125) is tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN(C)C(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate?

The InChIKey is HOXSXGFJHBCLDT-GOGGMHKJSA-N. The full InChI is InChI=1S/C36H55N5O6S/c1-23(25-15-17-26(18-16-25)30-24(2)37-22-48-30)38-32(44)28-20-27(42)21-41(28)33(45)31(35(3,4)5)39-29(43)14-12-10-11-13-19-40(9)34(46)47-36(6,7)8/h15-18,22-23,27-28,31,42H,10-14,19-21H2,1-9H3,(H,38,44)(H,39,43)/t23-,27+,28-,31+/m0/s1.

What are the key properties of tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate?

tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate has a molecular weight of 685.93 g/mol, XLogP of 5.61, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-oxoheptyl]-N-methylcarbamate is sourced from PubChem (CID 166520125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).