benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C38H48N10O9 — CID 10771580

About benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10771580) has the molecular formula C38H48N10O9 and a molecular weight of 789.86 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 10771580
• Molecular Formula: C38H48N10O9
• Molecular Weight: 789.86 g/mol
• Exact Mass: 789.36
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCc1ccccc1)/[13CH]=N/NC(N)=O
• InChI: InChI=1S/C38H48N10O9/c1-25(2)20-31(45-37(52)56-23-27-10-5-3-6-11-27)34(50)44-32(21-26-15-17-30(18-16-26)48(54)55)33(49)43-29(22-42-47-36(40)51)14-9-19-41-35(39)46-38(53)57-24-28-12-7-4-8-13-28/h3-8,10-13,15-18,22,25,29,31-32H,9,14,19-21,23-24H2,1-2H3,(H,43,49)(H,44,50)(H,45,52)(H3,40,47,51)(H3,39,41,46,53)/b42-22+/t29-,31-,32-/m0/s1/i22+1
• InChIKey: IFTJXPCCUGPOGJ-KKPAMJBISA-N
• XLogP: 3.12
• TPSA: 283.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.86
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10771580) is benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCC/N=C(\N)NC(=O)OCc1ccccc1)/[13CH]=N/NC(N)=O.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is IFTJXPCCUGPOGJ-KKPAMJBISA-N. The full InChI is InChI=1S/C38H48N10O9/c1-25(2)20-31(45-37(52)56-23-27-10-5-3-6-11-27)34(50)44-32(21-26-15-17-30(18-16-26)48(54)55)33(49)43-29(22-42-47-36(40)51)14-9-19-41-35(39)46-38(53)57-24-28-12-7-4-8-13-28/h3-8,10-13,15-18,22,25,29,31-32H,9,14,19-21,23-24H2,1-2H3,(H,43,49)(H,44,50)(H,45,52)(H3,40,47,51)(H3,39,41,46,53)/b42-22+/t29-,31-,32-/m0/s1/i22+1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 789.86 g/mol, XLogP of 3.12, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10771580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).