(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid

C27H34N2O4 — CID 70696105

IUPAC(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C27H34N2O4/c30-25(28-24(27(32)33)20-13-8-4-9-14-20)22-17-21-15-7-1-2-10-16-23(21)29(26(22)31)18-19-11-5-3-6-12-19/h4,8-9,13-14,17,19,24H,1-3,5-7,10-12,15-16,18H2,(H,28,30)(H,32,33)/t24-/m0/s1
InChIKeyYFPOEFGJMGESDL-DEOSSOPVSA-N
MW450.58 g/mol
LogP4.64
Rot. Bonds6

About (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 70696105) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
PubChem CID70696105
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C27H34N2O4/c30-25(28-24(27(32)33)20-13-8-4-9-14-20)22-17-21-15-7-1-2-10-16-23(21)29(26(22)31)18-19-11-5-3-6-12-19/h4,8-9,13-14,17,19,24H,1-3,5-7,10-12,15-16,18H2,(H,28,30)(H,32,33)/t24-/m0/s1
InChIKeyYFPOEFGJMGESDL-DEOSSOPVSA-N
XLogP4.64
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid (CID 70696105) is (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is YFPOEFGJMGESDL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N2O4/c30-25(28-24(27(32)33)20-13-8-4-9-14-20)22-17-21-15-7-1-2-10-16-23(21)29(26(22)31)18-19-11-5-3-6-12-19/h4,8-9,13-14,17,19,24H,1-3,5-7,10-12,15-16,18H2,(H,28,30)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 450.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 70696105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).