(2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

C32H37N5O6 — CID 159113241

IUPAC(2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESO=C(NC1(C(=O)N[C@H](C(=O)O)c2ccccc2)CCCCC1)c1ccc[nH]1.O=C1OC(c2ccc[nH]2)=NC12CCCCC2
InChIInChI=1S/C20H23N3O4.C12H14N2O2/c24-17(15-10-7-13-21-15)23-20(11-5-2-6-12-20)19(27)22-16(18(25)26)14-8-3-1-4-9-14;15-11-12(6-2-1-3-7-12)14-10(16-11)9-5-4-8-13-9/h1,3-4,7-10,13,16,21H,2,5-6,11-12H2,(H,22,27)(H,23,24)(H,25,26);4-5,8,13H,1-3,6-7H2/t16-;/m0./s1
InChIKeyKETLHJQKDPVMRI-NTISSMGPSA-N
MW587.68 g/mol
LogP4.41
Rot. Bonds7

About (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

(2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (PubChem CID 159113241) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
PubChem CID159113241
Molecular FormulaC32H37N5O6
Molecular Weight587.68 g/mol
Exact Mass587.27
IUPAC Name(2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESO=C(NC1(C(=O)N[C@H](C(=O)O)c2ccccc2)CCCCC1)c1ccc[nH]1.O=C1OC(c2ccc[nH]2)=NC12CCCCC2
InChIInChI=1S/C20H23N3O4.C12H14N2O2/c24-17(15-10-7-13-21-15)23-20(11-5-2-6-12-20)19(27)22-16(18(25)26)14-8-3-1-4-9-14;15-11-12(6-2-1-3-7-12)14-10(16-11)9-5-4-8-13-9/h1,3-4,7-10,13,16,21H,2,5-6,11-12H2,(H,22,27)(H,23,24)(H,25,26);4-5,8,13H,1-3,6-7H2/t16-;/m0./s1
InChIKeyKETLHJQKDPVMRI-NTISSMGPSA-N
XLogP4.41
TPSA165.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one 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 (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The IUPAC name of (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (CID 159113241) is (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is O=C(NC1(C(=O)N[C@H](C(=O)O)c2ccccc2)CCCCC1)c1ccc[nH]1.O=C1OC(c2ccc[nH]2)=NC12CCCCC2.
What is the InChIKey of (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The InChIKey is KETLHJQKDPVMRI-NTISSMGPSA-N. The full InChI is InChI=1S/C20H23N3O4.C12H14N2O2/c24-17(15-10-7-13-21-15)23-20(11-5-2-6-12-20)19(27)22-16(18(25)26)14-8-3-1-4-9-14;15-11-12(6-2-1-3-7-12)14-10(16-11)9-5-4-8-13-9/h1,3-4,7-10,13,16,21H,2,5-6,11-12H2,(H,22,27)(H,23,24)(H,25,26);4-5,8,13H,1-3,6-7H2/t16-;/m0./s1.
What are the key properties of (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
(2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one has a molecular weight of 587.68 g/mol, XLogP of 4.41, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[[1-(1H-pyrrole-2-carbonylamino)cyclohexanecarbonyl]amino]acetic acid;2-(1H-pyrrol-2-yl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 159113241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).