tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate

C30H40N4O5S — CID 10840771

About tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate (PubChem CID 10840771) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate
• PubChem CID: 10840771
• Molecular Formula: C30H40N4O5S
• Molecular Weight: 568.74 g/mol
• Exact Mass: 568.27
• IUPAC Name: tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nccs2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H40N4O5S/c1-29(2,3)38-27(36)32-24(18-21-10-8-7-9-11-21)25(35)20-34(33-28(37)39-30(4,5)6)19-22-12-14-23(15-13-22)26-31-16-17-40-26/h7-17,24-25,35H,18-20H2,1-6H3,(H,32,36)(H,33,37)/t24-,25-/m0/s1
• InChIKey: TUMOIZGEVPYLBI-DQEYMECFSA-N
• XLogP: 5.55
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate (CID 10840771) is tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nccs2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate?

The InChIKey is TUMOIZGEVPYLBI-DQEYMECFSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-29(2,3)38-27(36)32-24(18-21-10-8-7-9-11-21)25(35)20-34(33-28(37)39-30(4,5)6)19-22-12-14-23(15-13-22)26-31-16-17-40-26/h7-17,24-25,35H,18-20H2,1-6H3,(H,32,36)(H,33,37)/t24-,25-/m0/s1.

What are the key properties of tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate?

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate has a molecular weight of 568.74 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate is sourced from PubChem (CID 10840771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).