2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid

C36H40N4O10 — CID 161456774

IUPAC2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)c2c(C3CC3)ccn2C2(CCCC2)C1=O.O=C(O)CNC(=O)C1=C(O)c2cc(C3CC3)cn2C2(CCCC2)C1=O
InChIInChI=1S/2C18H20N2O5/c21-12(22)9-19-17(25)13-15(23)14-11(10-3-4-10)5-8-20(14)18(16(13)24)6-1-2-7-18;21-13(22)8-19-17(25)14-15(23)12-7-11(10-3-4-10)9-20(12)18(16(14)24)5-1-2-6-18/h5,8,10,23H,1-4,6-7,9H2,(H,19,25)(H,21,22);7,9-10,23H,1-6,8H2,(H,19,25)(H,21,22)
InChIKeyDQRZECJQKPMMDQ-UHFFFAOYSA-N
MW688.73 g/mol
LogP3.37
Rot. Bonds8

About 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid

2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid (PubChem CID 161456774) has the molecular formula C36H40N4O10 and a molecular weight of 688.73 g/mol. Its IUPAC name is 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
PubChem CID161456774
Molecular FormulaC36H40N4O10
Molecular Weight688.73 g/mol
Exact Mass688.27
IUPAC Name2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)c2c(C3CC3)ccn2C2(CCCC2)C1=O.O=C(O)CNC(=O)C1=C(O)c2cc(C3CC3)cn2C2(CCCC2)C1=O
InChIInChI=1S/2C18H20N2O5/c21-12(22)9-19-17(25)13-15(23)14-11(10-3-4-10)5-8-20(14)18(16(13)24)6-1-2-7-18;21-13(22)8-19-17(25)14-15(23)12-7-11(10-3-4-10)9-20(12)18(16(14)24)5-1-2-6-18/h5,8,10,23H,1-4,6-7,9H2,(H,19,25)(H,21,22);7,9-10,23H,1-6,8H2,(H,19,25)(H,21,22)
InChIKeyDQRZECJQKPMMDQ-UHFFFAOYSA-N
XLogP3.37
TPSA217.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 53.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid with MolForge

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Related Compounds

methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
CID 146401027
2-[(3'-tert-butyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid
CID 146401033
2-[[8'-hydroxy-3'-(4-methoxyphenyl)-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetic acid
CID 146401055
ethyl 2-[(8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carbonyl)amino]acetate
CID 146400999
4-[8'-hydroxy-1'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid;4-[8'-hydroxy-2'-(4-methoxyphenyl)-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-yl]-4-oxobutanoic acid
CID 161200832
2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid
CID 118176997
methyl 2-[[3'-(4-fluorophenyl)-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl]amino]acetate
CID 146401071
2-[[1-[(4-cyclopropylphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176968
7'-acetyl-3'-cyclopropyl-8'-hydroxyspiro[cyclopentane-1,5'-indolizine]-6'-one
CID 149247367
2-[(4-cyclohexylbenzoyl)amino]acetic acid
CID 82485147
2-[[(5S)-8-hydroxy-5-methyl-5-[(3S)-3-methylpentyl]-6-oxoindolizine-7-carbonyl]amino]acetic acid
CID 146415843
2-[(1-hydroxy-4,4-dimethyl-3-oxo-7-phenyl-7,8-dihydronaphthalene-2-carbonyl)amino]acetic acid
CID 163919401

Frequently Asked Questions

What is the IUPAC name of 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid (CID 161456774) is 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid is O=C(O)CNC(=O)C1=C(O)c2c(C3CC3)ccn2C2(CCCC2)C1=O.O=C(O)CNC(=O)C1=C(O)c2cc(C3CC3)cn2C2(CCCC2)C1=O.
What is the InChIKey of 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid?
The InChIKey is DQRZECJQKPMMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20N2O5/c21-12(22)9-19-17(25)13-15(23)14-11(10-3-4-10)5-8-20(14)18(16(13)24)6-1-2-7-18;21-13(22)8-19-17(25)14-15(23)12-7-11(10-3-4-10)9-20(12)18(16(14)24)5-1-2-6-18/h5,8,10,23H,1-4,6-7,9H2,(H,19,25)(H,21,22);7,9-10,23H,1-6,8H2,(H,19,25)(H,21,22).
What are the key properties of 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid?
2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid has a molecular weight of 688.73 g/mol, XLogP of 3.37, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid;2-[(2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclopentane-1,5'-indolizine]-7'-carbonyl)amino]acetic acid is sourced from PubChem (CID 161456774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).