N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide

C26H34N6O7S — CID 4169197

IUPACN-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H34N6O7S/c1-18-7-13-21(14-8-18)40(38,39)28-17-24(33)31-16-4-6-23(31)26(35)30-22(5-2-3-15-27)25(34)29-19-9-11-20(12-10-19)32(36)37/h7-14,22-23,28H,2-6,15-17,27H2,1H3,(H,29,34)(H,30,35)
InChIKeyPEHDMKYTTRTXSH-UHFFFAOYSA-N
MW574.66 g/mol
LogP1.43
Rot. Bonds13

About N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide

N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 4169197) has the molecular formula C26H34N6O7S and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
PubChem CID4169197
Molecular FormulaC26H34N6O7S
Molecular Weight574.66 g/mol
Exact Mass574.22
IUPAC NameN-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H34N6O7S/c1-18-7-13-21(14-8-18)40(38,39)28-17-24(33)31-16-4-6-23(31)26(35)30-22(5-2-3-15-27)25(34)29-19-9-11-20(12-10-19)32(36)37/h7-14,22-23,28H,2-6,15-17,27H2,1H3,(H,29,34)(H,30,35)
InChIKeyPEHDMKYTTRTXSH-UHFFFAOYSA-N
XLogP1.43
TPSA193.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide (CID 4169197) is N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is PEHDMKYTTRTXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O7S/c1-18-7-13-21(14-8-18)40(38,39)28-17-24(33)31-16-4-6-23(31)26(35)30-22(5-2-3-15-27)25(34)29-19-9-11-20(12-10-19)32(36)37/h7-14,22-23,28H,2-6,15-17,27H2,1H3,(H,29,34)(H,30,35).
What are the key properties of N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide?
N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 574.66 g/mol, XLogP of 1.43, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 4169197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).