N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide

C30H50N4O6 — CID 133072502

IUPACN-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CCC2(C/C=C/C[C@@H]3COCC[C@@H]3NC(=O)[C@H](CC(C)C)NC2=O)CC1
InChIInChI=1S/C30H50N4O6/c1-20(2)17-24-26(36)32-23-10-16-39-18-22(23)9-7-8-11-30(28(38)33-24)12-14-34(15-13-30)27(37)25(31-21(3)35)19-40-29(4,5)6/h7-8,20,22-25H,9-19H2,1-6H3,(H,31,35)(H,32,36)(H,33,38)/b8-7+/t22-,23+,24+,25+/m1/s1
InChIKeyVUIIUTSKMQXELT-LJVSFHRASA-N
MW562.75 g/mol
LogP2.32
Rot. Bonds6

About N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide

N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 133072502) has the molecular formula C30H50N4O6 and a molecular weight of 562.75 g/mol. Its IUPAC name is N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide
PubChem CID133072502
Molecular FormulaC30H50N4O6
Molecular Weight562.75 g/mol
Exact Mass562.37
IUPAC NameN-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CCC2(C/C=C/C[C@@H]3COCC[C@@H]3NC(=O)[C@H](CC(C)C)NC2=O)CC1
InChIInChI=1S/C30H50N4O6/c1-20(2)17-24-26(36)32-23-10-16-39-18-22(23)9-7-8-11-30(28(38)33-24)12-14-34(15-13-30)27(37)25(31-21(3)35)19-40-29(4,5)6/h7-8,20,22-25H,9-19H2,1-6H3,(H,31,35)(H,32,36)(H,33,38)/b8-7+/t22-,23+,24+,25+/m1/s1
InChIKeyVUIIUTSKMQXELT-LJVSFHRASA-N
XLogP2.32
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.75
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide with MolForge

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Related Compounds

(1S,4R,9Z,12S)-4-(2-methylpropyl)-1'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]spiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-3,6-dione
CID 110063682
N-[(2R)-1-[(1S,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]acetamide
CID 155984673
methyl 1-[2-[(1S,4R,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]acetyl]piperidine-4-carboxylate
CID 110074506
(1S,4S,9E,12R)-14-[(2R)-1-acetylpyrrolidine-2-carbonyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
CID 110063558
(3S)-3-amino-4-[(1R,4S,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide
CID 110063548
(3S)-3-amino-4-[(1S,4S,9E,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-4-oxobutanamide
CID 110063549
2-[(1S,4R,12R)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171146993
(1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
CID 110073900
2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[2-(difluoromethoxy)phenyl]acetamide
CID 171147629
2-[(1R,4R,9E,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-(4-ethoxyphenyl)acetamide
CID 110074001
2-[(1R,4R,12S)-4-benzyl-3,6-dioxospiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-14-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 171147630
N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[(1S,10S,12R,17S)-5,9,9-trimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]propan-2-yl]acetamide
CID 110144500

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide (CID 133072502) is N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide is CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CCC2(C/C=C/C[C@@H]3COCC[C@@H]3NC(=O)[C@H](CC(C)C)NC2=O)CC1.
What is the InChIKey of N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is VUIIUTSKMQXELT-LJVSFHRASA-N. The full InChI is InChI=1S/C30H50N4O6/c1-20(2)17-24-26(36)32-23-10-16-39-18-22(23)9-7-8-11-30(28(38)33-24)12-14-34(15-13-30)27(37)25(31-21(3)35)19-40-29(4,5)6/h7-8,20,22-25H,9-19H2,1-6H3,(H,31,35)(H,32,36)(H,33,38)/b8-7+/t22-,23+,24+,25+/m1/s1.
What are the key properties of N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide?
N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 562.75 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(1S,4S,9E,12S)-4-(2-methylpropyl)-3,6-dioxospiro[14-oxa-2,5-diazabicyclo[10.4.0]hexadec-9-ene-7,4'-piperidine]-1'-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 133072502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).