(2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C26H31N7O7S — CID 11307791

IUPAC(2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)NC[C@H](NS(=O)(=O)c4ccc(C)cc4)C(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C26H31N7O7S/c1-16-3-9-19(10-4-16)41(39,40)30-20(22(34)35)15-29-24(37)32-13-11-26(12-14-32)23(36)33(25(38)31(26)2)18-7-5-17(6-8-18)21(27)28/h3-10,20,30H,11-15H2,1-2H3,(H3,27,28)(H,29,37)(H,34,35)/t20-/m0/s1
InChIKeyXOINBHSFUQZGLB-FQEVSTJZSA-N
MW585.64 g/mol
LogP0.65
Rot. Bonds8

About (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 11307791) has the molecular formula C26H31N7O7S and a molecular weight of 585.64 g/mol. Its IUPAC name is (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID11307791
Molecular FormulaC26H31N7O7S
Molecular Weight585.64 g/mol
Exact Mass585.20
IUPAC Name(2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)NC[C@H](NS(=O)(=O)c4ccc(C)cc4)C(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C26H31N7O7S/c1-16-3-9-19(10-4-16)41(39,40)30-20(22(34)35)15-29-24(37)32-13-11-26(12-14-32)23(36)33(25(38)31(26)2)18-7-5-17(6-8-18)21(27)28/h3-10,20,30H,11-15H2,1-2H3,(H3,27,28)(H,29,37)(H,34,35)/t20-/m0/s1
InChIKeyXOINBHSFUQZGLB-FQEVSTJZSA-N
XLogP0.65
TPSA206.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 11307791) is (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is [H]/N=C(\N)c1ccc(N2C(=O)N(C)C3(CCN(C(=O)NC[C@H](NS(=O)(=O)c4ccc(C)cc4)C(=O)O)CC3)C2=O)cc1.
What is the InChIKey of (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is XOINBHSFUQZGLB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N7O7S/c1-16-3-9-19(10-4-16)41(39,40)30-20(22(34)35)15-29-24(37)32-13-11-26(12-14-32)23(36)33(25(38)31(26)2)18-7-5-17(6-8-18)21(27)28/h3-10,20,30H,11-15H2,1-2H3,(H3,27,28)(H,29,37)(H,34,35)/t20-/m0/s1.
What are the key properties of (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 585.64 g/mol, XLogP of 0.65, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11307791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).