benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate

C31H35N9O10 — CID 136897455

About benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate

benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate (PubChem CID 136897455) has the molecular formula C31H35N9O10 and a molecular weight of 693.67 g/mol. Its IUPAC name is benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate
• PubChem CID: 136897455
• Molecular Formula: C31H35N9O10
• Molecular Weight: 693.67 g/mol
• Exact Mass: 693.25
• IUPAC Name: benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H35N9O10/c1-31(2,3)50-29(44)32-12-13-38(15-23(41)34-21-11-10-20(48-4)14-22(21)40(46)47)24(42)16-39-18-33-25-26(39)35-28(36-27(25)43)37-30(45)49-17-19-8-6-5-7-9-19/h5-11,14,18H,12-13,15-17H2,1-4H3,(H,32,44)(H,34,41)(H2,35,36,37,43,45)
• InChIKey: LXFJBHXNAPKKSH-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 242.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.67
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate?

The IUPAC name of benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate (CID 136897455) is benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate.

What is the SMILES notation for benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate?

The canonical SMILES for benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate is COc1ccc(NC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)c([N+](=O)[O-])c1.

What is the InChIKey of benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate?

The InChIKey is LXFJBHXNAPKKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O10/c1-31(2,3)50-29(44)32-12-13-38(15-23(41)34-21-11-10-20(48-4)14-22(21)40(46)47)24(42)16-39-18-33-25-26(39)35-28(36-27(25)43)37-30(45)49-17-19-8-6-5-7-9-19/h5-11,14,18H,12-13,15-17H2,1-4H3,(H,32,44)(H,34,41)(H2,35,36,37,43,45).

What are the key properties of benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate?

benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate has a molecular weight of 693.67 g/mol, XLogP of 2.78, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[9-[2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethyl]-6-oxo-1H-purin-2-yl]carbamate is sourced from PubChem (CID 136897455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).