(3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid

C20H27N5O4 — CID 11281059

IUPAC(3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCC3(CCN(C(=O)N[C@H](C)CC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C20H27N5O4/c1-13(12-16(26)27)23-19(29)24-9-6-20(7-10-24)8-11-25(18(20)28)15-4-2-14(3-5-15)17(21)22/h2-5,13H,6-12H2,1H3,(H3,21,22)(H,23,29)(H,26,27)/t13-/m1/s1
InChIKeyMQWGOPKAWPNVQO-CYBMUJFWSA-N
MW401.47 g/mol
LogP1.36
Rot. Bonds5

About (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid

(3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid (PubChem CID 11281059) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid
PubChem CID11281059
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name(3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid
SMILES[H]/N=C(\N)c1ccc(N2CCC3(CCN(C(=O)N[C@H](C)CC(=O)O)CC3)C2=O)cc1
InChIInChI=1S/C20H27N5O4/c1-13(12-16(26)27)23-19(29)24-9-6-20(7-10-24)8-11-25(18(20)28)15-4-2-14(3-5-15)17(21)22/h2-5,13H,6-12H2,1H3,(H3,21,22)(H,23,29)(H,26,27)/t13-/m1/s1
InChIKeyMQWGOPKAWPNVQO-CYBMUJFWSA-N
XLogP1.36
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid (CID 11281059) is (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid is [H]/N=C(\N)c1ccc(N2CCC3(CCN(C(=O)N[C@H](C)CC(=O)O)CC3)C2=O)cc1.
What is the InChIKey of (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid?
The InChIKey is MQWGOPKAWPNVQO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-13(12-16(26)27)23-19(29)24-9-6-20(7-10-24)8-11-25(18(20)28)15-4-2-14(3-5-15)17(21)22/h2-5,13H,6-12H2,1H3,(H3,21,22)(H,23,29)(H,26,27)/t13-/m1/s1.
What are the key properties of (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid?
(3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid has a molecular weight of 401.47 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(4-carbamimidoylphenyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]amino]butanoic acid is sourced from PubChem (CID 11281059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).