N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide

C28H29N5O — CID 143157199

IUPACN-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2c(NC)c(-c3ccccc3)c(-c3ccccc3)n2C(C)C)cc1
InChIInChI=1S/C28H29N5O/c1-18(2)33-25(20-12-8-5-9-13-20)23(19-10-6-4-7-11-19)24(31-3)26(33)28(34)32-22-16-14-21(15-17-22)27(29)30/h4-18,31H,1-3H3,(H3,29,30)(H,32,34)
InChIKeyVUEQGBCPCGALGI-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.98
Rot. Bonds7

About N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide

N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 143157199) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID143157199
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC NameN-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2c(NC)c(-c3ccccc3)c(-c3ccccc3)n2C(C)C)cc1
InChIInChI=1S/C28H29N5O/c1-18(2)33-25(20-12-8-5-9-13-20)23(19-10-6-4-7-11-19)24(31-3)26(33)28(34)32-22-16-14-21(15-17-22)27(29)30/h4-18,31H,1-3H3,(H3,29,30)(H,32,34)
InChIKeyVUEQGBCPCGALGI-UHFFFAOYSA-N
XLogP5.98
TPSA95.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

5-[[4-[(4-carbamimidoylphenyl)carbamoyl]-5-methyl-1,2-diphenylpyrrol-3-yl]amino]-5-oxopentanoic acid
CID 11555467
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid
CID 69466497
4-[[2-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4,5-diphenyl-1-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 11512950
ethane;4-phenylbenzenecarboximidamide
CID 91221015
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
6-carbamimidoyl-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 174421844
5-carbamimidoyl-2-methyl-N-(4-phenylphenyl)-1H-indole-3-carboxamide
CID 70068069
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide (CID 143157199) is N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide is [H]/N=C(\N)c1ccc(NC(=O)c2c(NC)c(-c3ccccc3)c(-c3ccccc3)n2C(C)C)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is VUEQGBCPCGALGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-18(2)33-25(20-12-8-5-9-13-20)23(19-10-6-4-7-11-19)24(31-3)26(33)28(34)32-22-16-14-21(15-17-22)27(29)30/h4-18,31H,1-3H3,(H3,29,30)(H,32,34).
What are the key properties of N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide?
N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 5.98, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-3-(methylamino)-4,5-diphenyl-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 143157199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).