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

C22H28N6O4 — CID 22851742

IUPAC(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C22H28N6O4/c1-13(2)10-18(28-22(32)26-16-7-5-14(6-8-16)20(23)24)21(31)27-17(11-19(29)30)15-4-3-9-25-12-15/h3-9,12-13,17-18H,10-11H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)(H2,26,28,32)/t17-,18+/m1/s1
InChIKeyXBFQEAKFQBOOQN-MSOLQXFVSA-N
MW440.50 g/mol
LogP2.23
Rot. Bonds10

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

(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22851742) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22851742
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C22H28N6O4/c1-13(2)10-18(28-22(32)26-16-7-5-14(6-8-16)20(23)24)21(31)27-17(11-19(29)30)15-4-3-9-25-12-15/h3-9,12-13,17-18H,10-11H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)(H2,26,28,32)/t17-,18+/m1/s1
InChIKeyXBFQEAKFQBOOQN-MSOLQXFVSA-N
XLogP2.23
TPSA170.29 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 52.23
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'}

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Related Compounds

(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22851743
ethyl 3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]propanoyl]amino]-3-pyridin-3-ylpropanoate
CID 54457783
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-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate
CID 70074912
4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 61187819
1-(3-methoxy-4-methylphenyl)-3-[(1R)-3-methyl-1-pyridin-3-ylbutyl]urea
CID 125177918
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 15521687

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22851742) is (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid is [H]/N=C(\N)c1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)c2cccnc2)cc1.
What is the InChIKey of (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is XBFQEAKFQBOOQN-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-13(2)10-18(28-22(32)26-16-7-5-14(6-8-16)20(23)24)21(31)27-17(11-19(29)30)15-4-3-9-25-12-15/h3-9,12-13,17-18H,10-11H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)(H2,26,28,32)/t17-,18+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid?
(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 440.50 g/mol, XLogP of 2.23, 10 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]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22851742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).