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

C26H34N2O4 — CID 69475366

IUPACmethyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2c(n(Cc3ccc(C)cc3)c1=O)CCCCCC2)C(C)C
InChIInChI=1S/C26H34N2O4/c1-17(2)23(26(31)32-4)27-24(29)21-15-20-9-7-5-6-8-10-22(20)28(25(21)30)16-19-13-11-18(3)12-14-19/h11-15,17,23H,5-10,16H2,1-4H3,(H,27,29)/t23-/m0/s1
InChIKeyKTRFVXABEKCCTJ-QHCPKHFHSA-N
MW438.57 g/mol
LogP3.79
Rot. Bonds6

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

methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate (PubChem CID 69475366) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
PubChem CID69475366
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Namemethyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc2c(n(Cc3ccc(C)cc3)c1=O)CCCCCC2)C(C)C
InChIInChI=1S/C26H34N2O4/c1-17(2)23(26(31)32-4)27-24(29)21-15-20-9-7-5-6-8-10-22(20)28(25(21)30)16-19-13-11-18(3)12-14-19/h11-15,17,23H,5-10,16H2,1-4H3,(H,27,29)/t23-/m0/s1
InChIKeyKTRFVXABEKCCTJ-QHCPKHFHSA-N
XLogP3.79
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 69474412
methyl 2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoate
CID 67520066
methyl 2-[[1-(1,3-dioxan-2-ylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-methylbutanoate
CID 67520080
methyl 3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate
CID 67520068
(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
methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate
CID 69475449
methyl (2S)-2-[[6-ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxopyridine-3-carbonyl]amino]-3-methylbutanoate
CID 69472772
(2S)-2-[(1-butyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]-3-methylbutanoic acid
CID 69475515
3-methyl-2-[[1-(3-methylsulfonylpropyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoic acid
CID 69493567
1-butyl-N-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587722
2-[[1-[(4-cyanophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
CID 67520016
2-[[1-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-(furan-2-yl)acetic acid
CID 67520097

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate (CID 69475366) is methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1cc2c(n(Cc3ccc(C)cc3)c1=O)CCCCCC2)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
The InChIKey is KTRFVXABEKCCTJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-17(2)23(26(31)32-4)27-24(29)21-15-20-9-7-5-6-8-10-22(20)28(25(21)30)16-19-13-11-18(3)12-14-19/h11-15,17,23H,5-10,16H2,1-4H3,(H,27,29)/t23-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate has a molecular weight of 438.57 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[1-[(4-methylphenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 69475366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).