benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C41H46N6O9 — CID 3011025

About benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 3011025) has the molecular formula C41H46N6O9 and a molecular weight of 766.85 g/mol. Its IUPAC name is benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 3011025
• Molecular Formula: C41H46N6O9
• Molecular Weight: 766.85 g/mol
• Exact Mass: 766.33
• IUPAC Name: benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C41H46N6O9/c42-35(48)23-33(46-40(53)55-25-29-17-9-3-10-18-29)38(51)44-31(21-27-13-5-1-6-14-27)37(50)32(22-28-15-7-2-8-16-28)45-39(52)34(24-36(43)49)47-41(54)56-26-30-19-11-4-12-20-30/h1-20,31-34,37,50H,21-26H2,(H2,42,48)(H2,43,49)(H,44,51)(H,45,52)(H,46,53)(H,47,54)/t31?,32?,33-,34-,37?/m0/s1
• InChIKey: IRUNPAKIBHXWDI-MLUXBJLRSA-N
• XLogP: 2.14
• TPSA: 241.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.85
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 3011025) is benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C(Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is IRUNPAKIBHXWDI-MLUXBJLRSA-N. The full InChI is InChI=1S/C41H46N6O9/c42-35(48)23-33(46-40(53)55-25-29-17-9-3-10-18-29)38(51)44-31(21-27-13-5-1-6-14-27)37(50)32(22-28-15-7-2-8-16-28)45-39(52)34(24-36(43)49)47-41(54)56-26-30-19-11-4-12-20-30/h1-20,31-34,37,50H,21-26H2,(H2,42,48)(H2,43,49)(H,44,51)(H,45,52)(H,46,53)(H,47,54)/t31?,32?,33-,34-,37?/m0/s1.

What are the key properties of benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 766.85 g/mol, XLogP of 2.14, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 3011025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).