N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide

C36H41N5O4S — CID 143405949

About N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide

N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide (PubChem CID 143405949) has the molecular formula C36H41N5O4S and a molecular weight of 639.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide
• PubChem CID: 143405949
• Molecular Formula: C36H41N5O4S
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.29
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide
• SMILES: C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C=O)cc(N(Cc2ccccc2)S(C)=O)c1)C(=O)N[C@H](C)c1ccc(N)cc1
• InChI: InChI=1S/C36H41N5O4S/c1-25(30-14-16-32(37)17-15-30)39-35(43)26(2)38-22-33(19-27-10-6-4-7-11-27)40-36(44)31-18-29(24-42)20-34(21-31)41(46(3)45)23-28-12-8-5-9-13-28/h4-18,20-21,24-26,33,38H,19,22-23,37H2,1-3H3,(H,39,43)(H,40,44)/t25-,26+,33+,46?/m1/s1
• InChIKey: YZAYZBQDKDLNJV-SHQZNHOOSA-N
• XLogP: 4.58
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide (CID 143405949) is N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide is C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C=O)cc(N(Cc2ccccc2)S(C)=O)c1)C(=O)N[C@H](C)c1ccc(N)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide?

The InChIKey is YZAYZBQDKDLNJV-SHQZNHOOSA-N. The full InChI is InChI=1S/C36H41N5O4S/c1-25(30-14-16-32(37)17-15-30)39-35(43)26(2)38-22-33(19-27-10-6-4-7-11-27)40-36(44)31-18-29(24-42)20-34(21-31)41(46(3)45)23-28-12-8-5-9-13-28/h4-18,20-21,24-26,33,38H,19,22-23,37H2,1-3H3,(H,39,43)(H,40,44)/t25-,26+,33+,46?/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide?

N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide has a molecular weight of 639.82 g/mol, XLogP of 4.58, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-[benzyl(methylsulfinyl)amino]-5-formylbenzamide is sourced from PubChem (CID 143405949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).