tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate

C25H32N4O4S — CID 10696231

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate (PubChem CID 10696231) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate
• PubChem CID: 10696231
• Molecular Formula: C25H32N4O4S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.21
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=S)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C25H32N4O4S/c1-25(2,3)33-24(32)29-20(15-18-12-8-5-9-13-18)23(34)28-19(22(31)27-16-21(26)30)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H2,26,30)(H,27,31)(H,28,34)(H,29,32)/t19-,20-/m0/s1
• InChIKey: KCSRMVXGUQPKMD-PMACEKPBSA-N
• XLogP: 2.25
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate (CID 10696231) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=S)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate?

The InChIKey is KCSRMVXGUQPKMD-PMACEKPBSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-25(2,3)33-24(32)29-20(15-18-12-8-5-9-13-18)23(34)28-19(22(31)27-16-21(26)30)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H2,26,30)(H,27,31)(H,28,34)(H,29,32)/t19-,20-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate has a molecular weight of 484.62 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenyl-1-sulfanylidenepropan-2-yl]carbamate is sourced from PubChem (CID 10696231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).