N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide

C32H45N7O6 — CID 91122659

IUPACN-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide
SMILESCCc1ccc(-c2cn(CCCNc3ccc([N+](=O)[O-])c(N)n3)cc2NC(=O)C(COC(C)(C)C)N(C=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H45N7O6/c1-8-22-10-12-23(13-11-22)24-18-37(17-9-16-34-28-15-14-26(39(42)43)29(33)36-28)19-25(24)35-30(41)27(20-44-31(2,3)4)38(21-40)45-32(5,6)7/h10-15,18-19,21,27H,8-9,16-17,20H2,1-7H3,(H,35,41)(H3,33,34,36)
InChIKeyUGPVSBYPSTZLSU-UHFFFAOYSA-N
MW623.76 g/mol
LogP5.42
Rot. Bonds15

About N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide

N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide (PubChem CID 91122659) has the molecular formula C32H45N7O6 and a molecular weight of 623.76 g/mol. Its IUPAC name is N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide.

Molecular Properties

Compound NameN-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide
PubChem CID91122659
Molecular FormulaC32H45N7O6
Molecular Weight623.76 g/mol
Exact Mass623.34
IUPAC NameN-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide
SMILESCCc1ccc(-c2cn(CCCNc3ccc([N+](=O)[O-])c(N)n3)cc2NC(=O)C(COC(C)(C)C)N(C=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H45N7O6/c1-8-22-10-12-23(13-11-22)24-18-37(17-9-16-34-28-15-14-26(39(42)43)29(33)36-28)19-25(24)35-30(41)27(20-44-31(2,3)4)38(21-40)45-32(5,6)7/h10-15,18-19,21,27H,8-9,16-17,20H2,1-7H3,(H,35,41)(H3,33,34,36)
InChIKeyUGPVSBYPSTZLSU-UHFFFAOYSA-N
XLogP5.42
TPSA166.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide?
The IUPAC name of N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide (CID 91122659) is N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide.
What is the SMILES notation for N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide?
The canonical SMILES for N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide is CCc1ccc(-c2cn(CCCNc3ccc([N+](=O)[O-])c(N)n3)cc2NC(=O)C(COC(C)(C)C)N(C=O)OC(C)(C)C)cc1.
What is the InChIKey of N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide?
The InChIKey is UGPVSBYPSTZLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O6/c1-8-22-10-12-23(13-11-22)24-18-37(17-9-16-34-28-15-14-26(39(42)43)29(33)36-28)19-25(24)35-30(41)27(20-44-31(2,3)4)38(21-40)45-32(5,6)7/h10-15,18-19,21,27H,8-9,16-17,20H2,1-7H3,(H,35,41)(H3,33,34,36).
What are the key properties of N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide?
N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide has a molecular weight of 623.76 g/mol, XLogP of 5.42, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(6-amino-5-nitro-2-pyridinyl)amino]propyl]-4-(4-ethylphenyl)pyrrol-3-yl]-2-[formyl-[(2-methylpropan-2-yl)oxy]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide is sourced from PubChem (CID 91122659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).