(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid

C26H41N3O4 — CID 69474638

IUPAC(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid
SMILESCCN1CCCC1Cn1c2c(cc(C(=O)N[C@@H](CC(C)(C)C)C(=O)O)c1=O)CCCCCC2
InChIInChI=1S/C26H41N3O4/c1-5-28-14-10-12-19(28)17-29-22-13-9-7-6-8-11-18(22)15-20(24(29)31)23(30)27-21(25(32)33)16-26(2,3)4/h15,19,21H,5-14,16-17H2,1-4H3,(H,27,30)(H,32,33)/t19?,21-/m0/s1
InChIKeySXQSPEMZQIFHNU-QWAKEFERSA-N
MW459.63 g/mol
LogP3.61
Rot. Bonds7

About (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid

(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid (PubChem CID 69474638) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid
PubChem CID69474638
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Name(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid
SMILESCCN1CCCC1Cn1c2c(cc(C(=O)N[C@@H](CC(C)(C)C)C(=O)O)c1=O)CCCCCC2
InChIInChI=1S/C26H41N3O4/c1-5-28-14-10-12-19(28)17-29-22-13-9-7-6-8-11-18(22)15-20(24(29)31)23(30)27-21(25(32)33)16-26(2,3)4/h15,19,21H,5-14,16-17H2,1-4H3,(H,27,30)(H,32,33)/t19?,21-/m0/s1
InChIKeySXQSPEMZQIFHNU-QWAKEFERSA-N
XLogP3.61
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid with MolForge

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Related Compounds

4-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 69473269
(2S)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475515
methyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
CID 11697361
(2S)-3-methyl-2-[(2-oxo-1-prop-2-enyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]butanoic acid
CID 69474063
2-[[6-ethyl-5-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid
CID 69474466
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 51054939
1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 16785578
1-butyl-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 67523007
methyl (2R)-2-[(1-butyl-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonyl)amino]-2-phenylacetate
CID 69475107
1-butyl-N-(1-hydroxy-3-phenylpropan-2-yl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 77306566
(2S)-2-[[1-(cyclohexylmethyl)-5,6-dimethyl-2-oxopyridine-3-carbonyl]amino]pentanedioic acid
CID 69474872
2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 67520016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid (CID 69474638) is (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid is CCN1CCCC1Cn1c2c(cc(C(=O)N[C@@H](CC(C)(C)C)C(=O)O)c1=O)CCCCCC2.
What is the InChIKey of (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is SXQSPEMZQIFHNU-QWAKEFERSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-5-28-14-10-12-19(28)17-29-22-13-9-7-6-8-11-18(22)15-20(24(29)31)23(30)27-21(25(32)33)16-26(2,3)4/h15,19,21H,5-14,16-17H2,1-4H3,(H,27,30)(H,32,33)/t19?,21-/m0/s1.
What are the key properties of (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid?
(2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 459.63 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 69474638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).