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

C22H28N6O4 — CID 67839518

IUPAC(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(C)(C)CCC(=O)N[C@@H](CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C22H28N6O4/c1-22(2,28-21(32)26-16-7-5-14(6-8-16)20(23)24)10-9-18(29)27-17(12-19(30)31)15-4-3-11-25-13-15/h3-8,11,13,17H,9-10,12H2,1-2H3,(H3,23,24)(H,27,29)(H,30,31)(H2,26,28,32)/t17-/m0/s1
InChIKeyWPPDRBQXFYDGNN-KRWDZBQOSA-N
MW440.50 g/mol
LogP2.38
Rot. Bonds10

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

(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 67839518) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID67839518
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)NC(C)(C)CCC(=O)N[C@@H](CC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C22H28N6O4/c1-22(2,28-21(32)26-16-7-5-14(6-8-16)20(23)24)10-9-18(29)27-17(12-19(30)31)15-4-3-11-25-13-15/h3-8,11,13,17H,9-10,12H2,1-2H3,(H3,23,24)(H,27,29)(H,30,31)(H2,26,28,32)/t17-/m0/s1
InChIKeyWPPDRBQXFYDGNN-KRWDZBQOSA-N
XLogP2.38
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 ≤ 52.38
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

3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-methylpropanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 19957604
(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-2-phenylacetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22851743
(3R)-3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22851742
ethyl 3-[[2-[(4-carbamimidoylphenyl)carbamoylamino]-2-hydroxypropanoyl]amino]-3-pyridin-3-ylpropanoate
CID 70074912
ethyl 3-[[(2S)-2-[(4-carbamimidoylphenyl)carbamoylamino]propanoyl]amino]-3-pyridin-3-ylpropanoate
CID 54457783
3-[[4,4-dimethyl-6-[4-[(2-methylphenyl)carbamoylamino]phenyl]hexanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20616319
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
3-[[4-(4-carbamimidoyl-N-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 19742237
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
4-[1-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-carboxyethyl]benzoic acid
CID 19757354
4-methyl-4-(2-pyridin-3-ylpropanoylamino)pentanoic acid
CID 119357185
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 67839518) is (3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid is [H]/N=C(\N)c1ccc(NC(=O)NC(C)(C)CCC(=O)N[C@@H](CC(=O)O)c2cccnc2)cc1.
What is the InChIKey of (3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is WPPDRBQXFYDGNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-22(2,28-21(32)26-16-7-5-14(6-8-16)20(23)24)10-9-18(29)27-17(12-19(30)31)15-4-3-11-25-13-15/h3-8,11,13,17H,9-10,12H2,1-2H3,(H3,23,24)(H,27,29)(H,30,31)(H2,26,28,32)/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 440.50 g/mol, XLogP of 2.38, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[(4-carbamimidoylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 67839518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).