About benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 11071803) has the molecular formula C33H40N2O4S
and a molecular weight of 560.76 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate |
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| PubChem CID | 11071803 |
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| Molecular Formula | C33H40N2O4S |
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| Molecular Weight | 560.76 g/mol |
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| Exact Mass | 560.27 |
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| IUPAC Name | benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate |
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| SMILES | CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1 |
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| InChI | InChI=1S/C33H40N2O4S/c1-25(2)21-30(35-33(38)39-23-28-17-10-5-11-18-28)32(37)34-29(22-27-15-8-4-9-16-27)31(36)24-40-20-12-19-26-13-6-3-7-14-26/h3-11,13-18,25,29-30H,12,19-24H2,1-2H3,(H,34,37)(H,35,38)/t29-,30-/m0/s1 |
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| InChIKey | BVJMYPXCAYDMBJ-KYJUHHDHSA-N |
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| XLogP | 5.99 |
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| TPSA | 84.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.76 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate (CID 11071803) is benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is BVJMYPXCAYDMBJ-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H40N2O4S/c1-25(2)21-30(35-33(38)39-23-28-17-10-5-11-18-28)32(37)34-29(22-27-15-8-4-9-16-27)31(36)24-40-20-12-19-26-13-6-3-7-14-26/h3-11,13-18,25,29-30H,12,19-24H2,1-2H3,(H,34,37)(H,35,38)/t29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 560.76 g/mol, XLogP of 5.99, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-phenyl-4-(3-phenylpropylsulfanyl)butan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 11071803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).