methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate

C24H34N2O5 — CID 99985870

IUPACmethyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate
SMILESCOCCN1C(=O)c2ccccc2[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)C12CCCC2
InChIInChI=1S/C24H34N2O5/c1-16(2)15-19(23(29)31-4)25-21(27)20-17-9-5-6-10-18(17)22(28)26(13-14-30-3)24(20)11-7-8-12-24/h5-6,9-10,16,19-20H,7-8,11-15H2,1-4H3,(H,25,27)/t19-,20-/m0/s1
InChIKeyJHODNIULTFJTHY-PMACEKPBSA-N
MW430.55 g/mol
LogP2.89
Rot. Bonds8

About methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate (PubChem CID 99985870) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate
PubChem CID99985870
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Namemethyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate
SMILESCOCCN1C(=O)c2ccccc2[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)C12CCCC2
InChIInChI=1S/C24H34N2O5/c1-16(2)15-19(23(29)31-4)25-21(27)20-17-9-5-6-10-18(17)22(28)26(13-14-30-3)24(20)11-7-8-12-24/h5-6,9-10,16,19-20H,7-8,11-15H2,1-4H3,(H,25,27)/t19-,20-/m0/s1
InChIKeyJHODNIULTFJTHY-PMACEKPBSA-N
XLogP2.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate 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 methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate (CID 99985870) is methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate is COCCN1C(=O)c2ccccc2[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)C12CCCC2.
What is the InChIKey of methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate?
The InChIKey is JHODNIULTFJTHY-PMACEKPBSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-16(2)15-19(23(29)31-4)25-21(27)20-17-9-5-6-10-18(17)22(28)26(13-14-30-3)24(20)11-7-8-12-24/h5-6,9-10,16,19-20H,7-8,11-15H2,1-4H3,(H,25,27)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate has a molecular weight of 430.55 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4R)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 99985870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).