(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide

C30H39N3O4 — CID 135550509

IUPAC(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C30H39N3O4/c1-4-11-25(28(31)34)26(18-21(2)3)29(35)32-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)37-23-13-6-5-7-14-23/h4-7,10,12-15,19,21,25-27H,1,8-9,11,16-18,20H2,2-3H3,(H2,31,34)(H,32,35)/t25-,26-,27-/m0/s1
InChIKeyNOPUZOCMOXKWPS-QKDODKLFSA-N
MW505.66 g/mol
LogP4.82
Rot. Bonds12

About (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide

(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide (PubChem CID 135550509) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
PubChem CID135550509
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
SMILESC=CC[C@H](C(N)=O)[C@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C30H39N3O4/c1-4-11-25(28(31)34)26(18-21(2)3)29(35)32-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)37-23-13-6-5-7-14-23/h4-7,10,12-15,19,21,25-27H,1,8-9,11,16-18,20H2,2-3H3,(H2,31,34)(H,32,35)/t25-,26-,27-/m0/s1
InChIKeyNOPUZOCMOXKWPS-QKDODKLFSA-N
XLogP4.82
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 69065864
3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 91491146
(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69062319
N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 23400123
(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 89317569
3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 91255942
(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69061117
3-(cyclobutylmethyl)-N'-[(3S)-1-[[3-(4-methoxyphenyl)phenyl]methyl]-2-oxoazepan-3-yl]-2-prop-2-enylbutanediamide
CID 91456785
(2S,3R)-N'-[(3S)-1-(2-cyclopropylethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 69063949
(2S)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 58754606
(2R,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 23351268
(2S,3R)-3-(cyclobutylmethyl)-N'-[4-oxo-5-[(3-phenoxyphenyl)methyl]-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 69063028

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
The IUPAC name of (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide (CID 135550509) is (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide is C=CC[C@H](C(N)=O)[C@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
The InChIKey is NOPUZOCMOXKWPS-QKDODKLFSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-4-11-25(28(31)34)26(18-21(2)3)29(35)32-27-16-8-9-17-33(30(27)36)20-22-12-10-15-24(19-22)37-23-13-6-5-7-14-23/h4-7,10,12-15,19,21,25-27H,1,8-9,11,16-18,20H2,2-3H3,(H2,31,34)(H,32,35)/t25-,26-,27-/m0/s1.
What are the key properties of (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide?
(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide has a molecular weight of 505.66 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide is sourced from PubChem (CID 135550509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).