tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C30H42N6O5S2 — CID 14696165

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 14696165) has the molecular formula C30H42N6O5S2 and a molecular weight of 630.84 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 14696165
• Molecular Formula: C30H42N6O5S2
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.27
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CSc1nccs1
• InChI: InChI=1S/C30H42N6O5S2/c1-19(2)13-22(25(37)17-43-29-32-11-12-42-29)34-27(39)24(15-21-16-31-18-33-21)35-26(38)23(14-20-9-7-6-8-10-20)36-28(40)41-30(3,4)5/h6-12,16,18-19,22-25,37H,13-15,17H2,1-5H3,(H,31,33)(H,34,39)(H,35,38)(H,36,40)/t22-,23-,24-,25?/m0/s1
• InChIKey: GHMDDIPDSQRRIW-UKXRBIRESA-N
• XLogP: 3.71
• TPSA: 158.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 14696165) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CSc1nccs1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is GHMDDIPDSQRRIW-UKXRBIRESA-N. The full InChI is InChI=1S/C30H42N6O5S2/c1-19(2)13-22(25(37)17-43-29-32-11-12-42-29)34-27(39)24(15-21-16-31-18-33-21)35-26(38)23(14-20-9-7-6-8-10-20)36-28(40)41-30(3,4)5/h6-12,16,18-19,22-25,37H,13-15,17H2,1-5H3,(H,31,33)(H,34,39)(H,35,38)(H,36,40)/t22-,23-,24-,25?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 630.84 g/mol, XLogP of 3.71, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-methyl-1-(1,3-thiazol-2-ylsulfanyl)hexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14696165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).