benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C35H45N9O8 — CID 172873037

About benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 172873037) has the molecular formula C35H45N9O8 and a molecular weight of 719.80 g/mol. Its IUPAC name is benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 172873037
• Molecular Formula: C35H45N9O8
• Molecular Weight: 719.80 g/mol
• Exact Mass: 719.34
• IUPAC Name: benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H45N9O8/c36-19-5-4-9-28(32(47)41-29(10-6-20-39-34(37)38)31(46)40-25-13-15-26(16-14-25)44(50)51)42-33(48)30(21-23-11-17-27(45)18-12-23)43-35(49)52-22-24-7-2-1-3-8-24/h1-3,7-8,11-18,28-30,45H,4-6,9-10,19-22,36H2,(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H4,37,38,39)
• InChIKey: WHVWZZIWJGNSBH-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 279.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.80
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 172873037) is benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is WHVWZZIWJGNSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O8/c36-19-5-4-9-28(32(47)41-29(10-6-20-39-34(37)38)31(46)40-25-13-15-26(16-14-25)44(50)51)42-33(48)30(21-23-11-17-27(45)18-12-23)43-35(49)52-22-24-7-2-1-3-8-24/h1-3,7-8,11-18,28-30,45H,4-6,9-10,19-22,36H2,(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H4,37,38,39).

What are the key properties of benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 719.80 g/mol, XLogP of 1.93, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[6-amino-1-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 172873037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).