N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide

C39H64N2O8S — CID 58311197

IUPACN-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)C[C@H](CN(C)S(=O)(=O)CC)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C39H64N2O8S/c1-10-12-19-32(43)36(45)27-18-16-14-13-15-17-20-49-26(3)30(37(46)41-25-31-34(39(31,7)8)35(41)33(44)21-27)23-29(42)22-28(38(4,5)6)24-40(9)50(47,48)11-2/h10,26-28,30-31,34-35H,1,11-25H2,2-9H3/t26-,27+,28+,30-,31-,34-,35+/m0/s1
InChIKeyVVMLZMFCEYBDJW-UNQYTZPGSA-N
MW721.01 g/mol
LogP5.82
Rot. Bonds13

About N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide

N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide (PubChem CID 58311197) has the molecular formula C39H64N2O8S and a molecular weight of 721.01 g/mol. Its IUPAC name is N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide
PubChem CID58311197
Molecular FormulaC39H64N2O8S
Molecular Weight721.01 g/mol
Exact Mass720.44
IUPAC NameN-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)C[C@H](CN(C)S(=O)(=O)CC)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C39H64N2O8S/c1-10-12-19-32(43)36(45)27-18-16-14-13-15-17-20-49-26(3)30(37(46)41-25-31-34(39(31,7)8)35(41)33(44)21-27)23-29(42)22-28(38(4,5)6)24-40(9)50(47,48)11-2/h10,26-28,30-31,34-35H,1,11-25H2,2-9H3/t26-,27+,28+,30-,31-,34-,35+/m0/s1
InChIKeyVVMLZMFCEYBDJW-UNQYTZPGSA-N
XLogP5.82
TPSA135.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.01
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide with MolForge

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Related Compounds

(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
CID 58132351
(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
CID 58132510
(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-2-oxo-4-[(2-oxopiperidin-1-yl)methyl]hexyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58310996
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311038
N-[(2S)-2-tert-butyl-5-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
CID 58311056
(3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311106
N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
CID 58311143
(3S,4S,13R,16S,17R,19S)-3-[(4S)-4-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311152
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-3-[2-oxo-3-[1-(pyrrolidin-1-ylsulfonylmethyl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311200
N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
CID 58311261
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(5S)-2-ethyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311278
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-3-[3-[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311284

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide?
The IUPAC name of N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide (CID 58311197) is N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide is C=CCCC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)C[C@H](CN(C)S(=O)(=O)CC)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide?
The InChIKey is VVMLZMFCEYBDJW-UNQYTZPGSA-N. The full InChI is InChI=1S/C39H64N2O8S/c1-10-12-19-32(43)36(45)27-18-16-14-13-15-17-20-49-26(3)30(37(46)41-25-31-34(39(31,7)8)35(41)33(44)21-27)23-29(42)22-28(38(4,5)6)24-40(9)50(47,48)11-2/h10,26-28,30-31,34-35H,1,11-25H2,2-9H3/t26-,27+,28+,30-,31-,34-,35+/m0/s1.
What are the key properties of N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide?
N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide has a molecular weight of 721.01 g/mol, XLogP of 5.82, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide is sourced from PubChem (CID 58311197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).