benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C38H41N3O7 — CID 10349293

About benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10349293) has the molecular formula C38H41N3O7 and a molecular weight of 651.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 10349293
• Molecular Formula: C38H41N3O7
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.29
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C38H41N3O7/c1-26(2)22-33(41-38(46)47-25-28-14-8-4-9-15-28)36(44)40-32(23-27-12-6-3-7-13-27)35(43)37(45)39-24-34(42)29-18-20-31(21-19-29)48-30-16-10-5-11-17-30/h3-21,26,32-34,42H,22-25H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)/t32-,33-,34?/m0/s1
• InChIKey: WIWTZPBWDNQRGX-FFXLMVMDSA-N
• XLogP: 5.27
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10349293) is benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is WIWTZPBWDNQRGX-FFXLMVMDSA-N. The full InChI is InChI=1S/C38H41N3O7/c1-26(2)22-33(41-38(46)47-25-28-14-8-4-9-15-28)36(44)40-32(23-27-12-6-3-7-13-27)35(43)37(45)39-24-34(42)29-18-20-31(21-19-29)48-30-16-10-5-11-17-30/h3-21,26,32-34,42H,22-25H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)/t32-,33-,34?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 651.76 g/mol, XLogP of 5.27, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-4-[[2-hydroxy-2-(4-phenoxyphenyl)ethyl]amino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10349293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).