N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

C41H48N8O3 — CID 170326163

IUPACN-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCCCC/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C)NCCCC
InChIInChI=1S/C41H48N8O3/c1-5-7-20-42-38(43-21-8-6-2)19-22-44-40(51)36-24-34(28-48(36)3)47-41(52)37-25-33(27-49(37)4)46-39(50)31-17-15-29(16-18-31)13-14-30-23-32-11-9-10-12-35(32)45-26-30/h9-18,23-28H,5-8,19-22H2,1-4H3,(H,42,43)(H,44,51)(H,46,50)(H,47,52)/b14-13+
InChIKeyJJUFLMGHXRAUQS-BUHFOSPRSA-N
MW700.89 g/mol
LogP7.30
Rot. Bonds16

About N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 170326163) has the molecular formula C41H48N8O3 and a molecular weight of 700.89 g/mol. Its IUPAC name is N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID170326163
Molecular FormulaC41H48N8O3
Molecular Weight700.89 g/mol
Exact Mass700.38
IUPAC NameN-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCCCC/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C)NCCCC
InChIInChI=1S/C41H48N8O3/c1-5-7-20-42-38(43-21-8-6-2)19-22-44-40(51)36-24-34(28-48(36)3)47-41(52)37-25-33(27-49(37)4)46-39(50)31-17-15-29(16-18-31)13-14-30-23-32-11-9-10-12-35(32)45-26-30/h9-18,23-28H,5-8,19-22H2,1-4H3,(H,42,43)(H,44,51)(H,46,50)(H,47,52)/b14-13+
InChIKeyJJUFLMGHXRAUQS-BUHFOSPRSA-N
XLogP7.30
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326009
N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326031
N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326158
N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170575806
N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide
CID 127052035
N-[5-[[5-[(3-amino-3-ethyliminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide
CID 170326154
N-[5-[[3-amino-3-[3-(dimethylamino)propylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 170326114
N-[5-[[3-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethylimino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[[4-[2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 175959468
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide
CID 171319393
4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 170326117
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518740
4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 170326036

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 170326163) is N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is CCCC/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C)NCCCC.
What is the InChIKey of N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is JJUFLMGHXRAUQS-BUHFOSPRSA-N. The full InChI is InChI=1S/C41H48N8O3/c1-5-7-20-42-38(43-21-8-6-2)19-22-44-40(51)36-24-34(28-48(36)3)47-41(52)37-25-33(27-49(37)4)46-39(50)31-17-15-29(16-18-31)13-14-30-23-32-11-9-10-12-35(32)45-26-30/h9-18,23-28H,5-8,19-22H2,1-4H3,(H,42,43)(H,44,51)(H,46,50)(H,47,52)/b14-13+.
What are the key properties of N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 700.89 g/mol, XLogP of 7.30, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 170326163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).