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

C38H62N2O8S — CID 58311143

IUPACN-[(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
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[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/C38H62N2O8S/c1-9-11-18-31(42)35(44)26-17-15-13-12-14-16-19-48-25-27(36(45)40-24-30-33(38(30,6)7)34(40)32(43)21-26)20-29(41)22-28(37(3,4)5)23-39(8)49(46,47)10-2/h9,26-28,30,33-34H,1,10-25H2,2-8H3/t26-,27+,28-,30+,33+,34-/m1/s1
InChIKeyXAGALGSMSKVMOU-RHEFVOTOSA-N
MW706.99 g/mol
LogP5.43
Rot. Bonds13

About 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

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 (PubChem CID 58311143) has the molecular formula C38H62N2O8S and a molecular weight of 706.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID58311143
Molecular FormulaC38H62N2O8S
Molecular Weight706.99 g/mol
Exact Mass706.42
IUPAC NameN-[(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
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[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/C38H62N2O8S/c1-9-11-18-31(42)35(44)26-17-15-13-12-14-16-19-48-25-27(36(45)40-24-30-33(38(30,6)7)34(40)32(43)21-26)20-29(41)22-28(37(3,4)5)23-39(8)49(46,47)10-2/h9,26-28,30,33-34H,1,10-25H2,2-8H3/t26-,27+,28-,30+,33+,34-/m1/s1
InChIKeyXAGALGSMSKVMOU-RHEFVOTOSA-N
XLogP5.43
TPSA135.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.99
LogP ≤ 55.43
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-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 with MolForge

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Related Compounds

(3S,13R,16S,17R,19S)-3-[(2S)-3,3-dimethyl-2-[(2-oxopiperidin-1-yl)methyl]butyl]-18,18-dimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311262
(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
2-[(3S,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 58311210
(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
(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothian-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione;(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione;(3R,12R,15S,16R,18S)-12-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione;2-[(3R,14R,17S,18R,20S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-prop-2-enylacetamide;2-[(3S,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 161056269
(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[(4S)-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-5,5-dimethyl-2-oxohexyl]-10,10-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311368
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohexanoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311103
(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311427
N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58310998
2-[(3R,14R,17S,18R,20S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxo-N-propylacetamide
CID 58311100
2-[(3R,13S,16S,17R,19S)-3-[3-[1-(dimethylsulfamoylmethyl)cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-propylacetamide
CID 58311274
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311289

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCC(=O)C(=O)[C@@H]1CCCCCCCOC[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-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?
The InChIKey is XAGALGSMSKVMOU-RHEFVOTOSA-N. The full InChI is InChI=1S/C38H62N2O8S/c1-9-11-18-31(42)35(44)26-17-15-13-12-14-16-19-48-25-27(36(45)40-24-30-33(38(30,6)7)34(40)32(43)21-26)20-29(41)22-28(37(3,4)5)23-39(8)49(46,47)10-2/h9,26-28,30,33-34H,1,10-25H2,2-8H3/t26-,27+,28-,30+,33+,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 706.99 g/mol, XLogP of 5.43, 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-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 is sourced from PubChem (CID 58311143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).