tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C32H44N6O5S — CID 70054463

About tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70054463) has the molecular formula C32H44N6O5S and a molecular weight of 624.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70054463
• Molecular Formula: C32H44N6O5S
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.31
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C(=O)[C@@H](N)Cc1cnc[nH]1)C(CC1CCCCC1)C(O)c1nccs1
• InChI: InChI=1S/C32H44N6O5S/c1-32(2,3)43-31(42)37-25(16-21-10-6-4-7-11-21)30(41)38(29(40)24(33)18-23-19-34-20-36-23)26(17-22-12-8-5-9-13-22)27(39)28-35-14-15-44-28/h4,6-7,10-11,14-15,19-20,22,24-27,39H,5,8-9,12-13,16-18,33H2,1-3H3,(H,34,36)(H,37,42)/t24-,25-,26?,27?/m0/s1
• InChIKey: YSLMBRBYVKHAMZ-SJWXKMTISA-N
• XLogP: 4.30
• TPSA: 163.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70054463) is tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C(=O)[C@@H](N)Cc1cnc[nH]1)C(CC1CCCCC1)C(O)c1nccs1.

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

The InChIKey is YSLMBRBYVKHAMZ-SJWXKMTISA-N. The full InChI is InChI=1S/C32H44N6O5S/c1-32(2,3)43-31(42)37-25(16-21-10-6-4-7-11-21)30(41)38(29(40)24(33)18-23-19-34-20-36-23)26(17-22-12-8-5-9-13-22)27(39)28-35-14-15-44-28/h4,6-7,10-11,14-15,19-20,22,24-27,39H,5,8-9,12-13,16-18,33H2,1-3H3,(H,34,36)(H,37,42)/t24-,25-,26?,27?/m0/s1.

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

tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 624.81 g/mol, XLogP of 4.30, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-[3-cyclohexyl-1-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70054463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).