(4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

C17H30N4O3 — CID 26742840

IUPAC(4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCCNC(=O)N1CC[C@H]2CC(=O)N([C@H](C(N)=O)C(C)C)CC[C@H]2C1
InChIInChI=1S/C17H30N4O3/c1-4-19-17(24)20-7-5-12-9-14(22)21(8-6-13(12)10-20)15(11(2)3)16(18)23/h11-13,15H,4-10H2,1-3H3,(H2,18,23)(H,19,24)/t12-,13-,15-/m0/s1
InChIKeyLKTUMGPSCCSVJX-YDHLFZDLSA-N
MW338.45 g/mol
LogP0.79
Rot. Bonds4

About (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

(4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (PubChem CID 26742840) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.

Molecular Properties

Compound Name(4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
PubChem CID26742840
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name(4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCCNC(=O)N1CC[C@H]2CC(=O)N([C@H](C(N)=O)C(C)C)CC[C@H]2C1
InChIInChI=1S/C17H30N4O3/c1-4-19-17(24)20-7-5-12-9-14(22)21(8-6-13(12)10-20)15(11(2)3)16(18)23/h11-13,15H,4-10H2,1-3H3,(H2,18,23)(H,19,24)/t12-,13-,15-/m0/s1
InChIKeyLKTUMGPSCCSVJX-YDHLFZDLSA-N
XLogP0.79
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The IUPAC name of (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (CID 26742840) is (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.
What is the SMILES notation for (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The canonical SMILES for (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is CCNC(=O)N1CC[C@H]2CC(=O)N([C@H](C(N)=O)C(C)C)CC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The InChIKey is LKTUMGPSCCSVJX-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-4-19-17(24)20-7-5-12-9-14(22)21(8-6-13(12)10-20)15(11(2)3)16(18)23/h11-13,15H,4-10H2,1-3H3,(H2,18,23)(H,19,24)/t12-,13-,15-/m0/s1.
What are the key properties of (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
(4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is sourced from PubChem (CID 26742840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).