5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid

C30H29N5O4 — CID 11555467

IUPAC5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2c(NC(=O)CCCC(=O)O)c(-c3ccccc3)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C30H29N5O4/c1-19-26(30(39)33-22-17-15-21(16-18-22)29(31)32)27(34-24(36)13-8-14-25(37)38)28(20-9-4-2-5-10-20)35(19)23-11-6-3-7-12-23/h2-7,9-12,15-18H,8,13-14H2,1H3,(H3,31,32)(H,33,39)(H,34,36)(H,37,38)
InChIKeyCXLAEZYOHDIFRM-UHFFFAOYSA-N
MW523.59 g/mol
LogP5.18
Rot. Bonds10

About 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid

5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid (PubChem CID 11555467) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid
PubChem CID11555467
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2c(NC(=O)CCCC(=O)O)c(-c3ccccc3)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C30H29N5O4/c1-19-26(30(39)33-22-17-15-21(16-18-22)29(31)32)27(34-24(36)13-8-14-25(37)38)28(20-9-4-2-5-10-20)35(19)23-11-6-3-7-12-23/h2-7,9-12,15-18H,8,13-14H2,1H3,(H3,31,32)(H,33,39)(H,34,36)(H,37,38)
InChIKeyCXLAEZYOHDIFRM-UHFFFAOYSA-N
XLogP5.18
TPSA150.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide
CID 143157199
methyl 3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-2-oxo-3-phenylimidazol-1-yl]propanoate
CID 22098508
5-carbamimidoyl-2-methyl-N-(4-phenylphenyl)-1H-indole-3-carboxamide
CID 70068069
3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid
CID 22098734
5-oxo-5-[4-(2,3,4,5,6-pentamethylbenzoyl)anilino]pentanoic acid
CID 134119488
N'-(4-carbamimidoylphenyl)-N-[(2-phenylphenyl)methyl]propanediamide
CID 59110671
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
CID 22122237
N-(4-carbamimidoylphenyl)-2-[2-(3-carbamimidoylphenyl)phenyl]acetamide
CID 87951181
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid (CID 11555467) is 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2c(NC(=O)CCCC(=O)O)c(-c3ccccc3)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid?
The InChIKey is CXLAEZYOHDIFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-19-26(30(39)33-22-17-15-21(16-18-22)29(31)32)27(34-24(36)13-8-14-25(37)38)28(20-9-4-2-5-10-20)35(19)23-11-6-3-7-12-23/h2-7,9-12,15-18H,8,13-14H2,1H3,(H3,31,32)(H,33,39)(H,34,36)(H,37,38).
What are the key properties of 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid?
5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 523.59 g/mol, XLogP of 5.18, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11555467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).