(2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C22H37N3O3 — CID 69063949

IUPAC(2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(CCC2CC2)C1=O
InChIInChI=1S/C22H37N3O3/c1-4-7-17(20(23)26)18(14-15(2)3)21(27)24-19-8-5-6-12-25(22(19)28)13-11-16-9-10-16/h4,15-19H,1,5-14H2,2-3H3,(H2,23,26)(H,24,27)/t17-,18+,19-/m0/s1
InChIKeyKUDUUSGKHXAGLT-OTWHNJEPSA-N
MW391.56 g/mol
LogP2.62
Rot. Bonds11

About (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

(2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 69063949) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
PubChem CID69063949
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name(2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(CCC2CC2)C1=O
InChIInChI=1S/C22H37N3O3/c1-4-7-17(20(23)26)18(14-15(2)3)21(27)24-19-8-5-6-12-25(22(19)28)13-11-16-9-10-16/h4,15-19H,1,5-14H2,2-3H3,(H2,23,26)(H,24,27)/t17-,18+,19-/m0/s1
InChIKeyKUDUUSGKHXAGLT-OTWHNJEPSA-N
XLogP2.62
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[(3S)-1-(2-cyclopentylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 90935950
(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 135550509
(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 69065864
N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 90949116
(2S,3R)-N'-[(3S)-1-[(4-fluorophenyl)methyl]-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 69062332
3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide
CID 91456785
3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 91491146
(2S,3R)-N'-[(3S)-1-[[3-(3-chloro-4-fluorophenyl)phenyl]methyl]-2-oxoazepan-3-yl]-3-(cyclopentylmethyl)-2-prop-2-enylbutanediamide
CID 69069485
(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]azepan-3-yl]-2-propylbutanediamide
CID 10187864
(2S,3R)-N'-[5-(cyclobutylmethyl)-6-oxo-7H-benzo[d][1]benzazepin-7-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 69056289
(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69062319
(2S)-3-(cyclopentylmethyl)-N'-ethyl-2-prop-2-enylbutanediamide
CID 89068582

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 69063949) is (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(CCC2CC2)C1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The InChIKey is KUDUUSGKHXAGLT-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-4-7-17(20(23)26)18(14-15(2)3)21(27)24-19-8-5-6-12-25(22(19)28)13-11-16-9-10-16/h4,15-19H,1,5-14H2,2-3H3,(H2,23,26)(H,24,27)/t17-,18+,19-/m0/s1.
What are the key properties of (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
(2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 391.56 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 69063949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).