4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide

C25H35N8O2P — CID 121443993

IUPAC4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C[C@H](P)NC(=O)N1CC(/C(N)=N/c2cccc(NC(=O)c3ccc(N)cc3)c2)=C(N)C1(C)C
InChIInChI=1S/C25H35N8O2P/c1-25(2)21(27)19(13-33(25)24(35)31-20(36)14-32(3)4)22(28)29-17-6-5-7-18(12-17)30-23(34)15-8-10-16(26)11-9-15/h5-12,20H,13-14,26-27,36H2,1-4H3,(H2,28,29)(H,30,34)(H,31,35)/t20-/m0/s1
InChIKeyRSBXUKAWXGSHMN-FQEVSTJZSA-N
MW510.58 g/mol
LogP2.29
Rot. Bonds7

About 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide

4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide (PubChem CID 121443993) has the molecular formula C25H35N8O2P and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide
PubChem CID121443993
Molecular FormulaC25H35N8O2P
Molecular Weight510.58 g/mol
Exact Mass510.26
IUPAC Name4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C[C@H](P)NC(=O)N1CC(/C(N)=N/c2cccc(NC(=O)c3ccc(N)cc3)c2)=C(N)C1(C)C
InChIInChI=1S/C25H35N8O2P/c1-25(2)21(27)19(13-33(25)24(35)31-20(36)14-32(3)4)22(28)29-17-6-5-7-18(12-17)30-23(34)15-8-10-16(26)11-9-15/h5-12,20H,13-14,26-27,36H2,1-4H3,(H2,28,29)(H,30,34)(H,31,35)/t20-/m0/s1
InChIKeyRSBXUKAWXGSHMN-FQEVSTJZSA-N
XLogP2.29
TPSA155.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide?
The IUPAC name of 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide (CID 121443993) is 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide is CN(C)C[C@H](P)NC(=O)N1CC(/C(N)=N/c2cccc(NC(=O)c3ccc(N)cc3)c2)=C(N)C1(C)C.
What is the InChIKey of 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide?
The InChIKey is RSBXUKAWXGSHMN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N8O2P/c1-25(2)21(27)19(13-33(25)24(35)31-20(36)14-32(3)4)22(28)29-17-6-5-7-18(12-17)30-23(34)15-8-10-16(26)11-9-15/h5-12,20H,13-14,26-27,36H2,1-4H3,(H2,28,29)(H,30,34)(H,31,35)/t20-/m0/s1.
What are the key properties of 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide?
4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide has a molecular weight of 510.58 g/mol, XLogP of 2.29, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[N'-[3-[(4-aminobenzoyl)amino]phenyl]carbamimidoyl]-N-[(1S)-2-(dimethylamino)-1-phosphanylethyl]-5,5-dimethyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 121443993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).