About benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 11755771) has the molecular formula C26H32ClN3O5
and a molecular weight of 502.01 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate |
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| PubChem CID | 11755771 |
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| Molecular Formula | C26H32ClN3O5 |
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| Molecular Weight | 502.01 g/mol |
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| Exact Mass | 501.20 |
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| IUPAC Name | benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate |
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| SMILES | CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl |
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| InChI | InChI=1S/C26H32ClN3O5/c1-18(2)13-22(25(33)30-21(23(31)15-27)14-19-9-5-3-6-10-19)29-24(32)16-28-26(34)35-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22-/m0/s1 |
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| InChIKey | BRGPJZPHCVTNNI-VXKWHMMOSA-N |
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| XLogP | 2.98 |
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| TPSA | 113.60 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.01 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate (CID 11755771) is benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is BRGPJZPHCVTNNI-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H32ClN3O5/c1-18(2)13-22(25(33)30-21(23(31)15-27)14-19-9-5-3-6-10-19)29-24(32)16-28-26(34)35-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22-/m0/s1.
What are the key properties of benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 502.01 g/mol, XLogP of 2.98, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 11755771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).