(3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid

C24H27N5O6 — CID 70247709

IUPAC(3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C24H27N5O6/c1-3-35-17-10-6-14(7-11-17)18(12-20(31)32)27-19(30)13-29-22(33)24(2,28-23(29)34)16-8-4-15(5-9-16)21(25)26/h4-11,18H,3,12-13H2,1-2H3,(H3,25,26)(H,27,30)(H,28,34)(H,31,32)/t18-,24-/m0/s1
InChIKeyZUUCCXKPXFOSDM-UUOWRZLLSA-N
MW481.51 g/mol
LogP1.47
Rot. Bonds10

About (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid

(3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid (PubChem CID 70247709) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid
PubChem CID70247709
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name(3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C24H27N5O6/c1-3-35-17-10-6-14(7-11-17)18(12-20(31)32)27-19(30)13-29-22(33)24(2,28-23(29)34)16-8-4-15(5-9-16)21(25)26/h4-11,18H,3,12-13H2,1-2H3,(H3,25,26)(H,27,30)(H,28,34)(H,31,32)/t18-,24-/m0/s1
InChIKeyZUUCCXKPXFOSDM-UUOWRZLLSA-N
XLogP1.47
TPSA174.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid (CID 70247709) is (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid is [H]/N=C(\N)c1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](CC(=O)O)c3ccc(OCC)cc3)C2=O)cc1.
What is the InChIKey of (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid?
The InChIKey is ZUUCCXKPXFOSDM-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-3-35-17-10-6-14(7-11-17)18(12-20(31)32)27-19(30)13-29-22(33)24(2,28-23(29)34)16-8-4-15(5-9-16)21(25)26/h4-11,18H,3,12-13H2,1-2H3,(H3,25,26)(H,27,30)(H,28,34)(H,31,32)/t18-,24-/m0/s1.
What are the key properties of (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid?
(3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid has a molecular weight of 481.51 g/mol, XLogP of 1.47, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(4S)-4-(4-carbamimidoylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-(4-ethoxyphenyl)propanoic acid is sourced from PubChem (CID 70247709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).