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

C28H36N2O4 — CID 70681392

IUPAC(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C28H36N2O4/c31-26(29-24(28(33)34)17-20-11-5-3-6-12-20)23-18-22-15-9-1-2-10-16-25(22)30(27(23)32)19-21-13-7-4-8-14-21/h3,5-6,11-12,18,21,24H,1-2,4,7-10,13-17,19H2,(H,29,31)(H,33,34)/t24-/m0/s1
InChIKeyRZPQNQHLKGKIQH-DEOSSOPVSA-N
MW464.61 g/mol
LogP4.51
Rot. Bonds7

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

(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 70681392) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID70681392
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C28H36N2O4/c31-26(29-24(28(33)34)17-20-11-5-3-6-12-20)23-18-22-15-9-1-2-10-16-25(22)30(27(23)32)19-21-13-7-4-8-14-21/h3,5-6,11-12,18,21,24H,1-2,4,7-10,13-17,19H2,(H,29,31)(H,33,34)/t24-/m0/s1
InChIKeyRZPQNQHLKGKIQH-DEOSSOPVSA-N
XLogP4.51
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.51
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]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 70681392) is (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-phenylpropanoic 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]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)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]-3-phenylpropanoic acid?
The InChIKey is RZPQNQHLKGKIQH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N2O4/c31-26(29-24(28(33)34)17-20-11-5-3-6-12-20)23-18-22-15-9-1-2-10-16-25(22)30(27(23)32)19-21-13-7-4-8-14-21/h3,5-6,11-12,18,21,24H,1-2,4,7-10,13-17,19H2,(H,29,31)(H,33,34)/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]-3-phenylpropanoic acid?
(2S)-2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 464.61 g/mol, XLogP of 4.51, 7 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]-3-phenylpropanoic acid is sourced from PubChem (CID 70681392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).