(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid

C24H24N6O4 — CID 22851743

IUPAC(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2cccnc2)c2ccccc2)cc1
InChIInChI=1S/C24H24N6O4/c25-22(26)16-8-10-18(11-9-16)28-24(34)30-21(15-5-2-1-3-6-15)23(33)29-19(13-20(31)32)17-7-4-12-27-14-17/h1-12,14,19,21H,13H2,(H3,25,26)(H,29,33)(H,31,32)(H2,28,30,34)/t19-,21+/m1/s1
InChIKeyZGDCKCDPBHLGQA-CTNGQTDRSA-N
MW460.49 g/mol
LogP2.56
Rot. Bonds9

About (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid

(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22851743) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22851743
Molecular FormulaC24H24N6O4
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2cccnc2)c2ccccc2)cc1
InChIInChI=1S/C24H24N6O4/c25-22(26)16-8-10-18(11-9-16)28-24(34)30-21(15-5-2-1-3-6-15)23(33)29-19(13-20(31)32)17-7-4-12-27-14-17/h1-12,14,19,21H,13H2,(H3,25,26)(H,29,33)(H,31,32)(H2,28,30,34)/t19-,21+/m1/s1
InChIKeyZGDCKCDPBHLGQA-CTNGQTDRSA-N
XLogP2.56
TPSA170.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 52.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22851742
3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 19957604
(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 67839518
ethyl 3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]propanoyl]amino]-3-pyridin-3-ylpropanoate
CID 54457783
ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate
CID 70074912
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20616319
3-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 16772233
1-(2-hydroxy-2-pyridin-3-ylethyl)-3-phenylurea
CID 23996231
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064
N-[2-(benzenecarboximidoylamino)-2-oxo-1-phenylethyl]pyridine-3-carboxamide
CID 140801880
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22851743) is (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid is [H]/N=C(\N)c1ccc(NC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)c2cccnc2)c2ccccc2)cc1.
What is the InChIKey of (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is ZGDCKCDPBHLGQA-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H24N6O4/c25-22(26)16-8-10-18(11-9-16)28-24(34)30-21(15-5-2-1-3-6-15)23(33)29-19(13-20(31)32)17-7-4-12-27-14-17/h1-12,14,19,21H,13H2,(H3,25,26)(H,29,33)(H,31,32)(H2,28,30,34)/t19-,21+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid?
(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 460.49 g/mol, XLogP of 2.56, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22851743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).