[5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate

C46H50ClFN6O18S — CID 11829174

IUPAC[5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate
SMILESC=CCOc1c(O)cc([C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2C(=O)N[C@@H]([C@H](O)c3cc(Cl)c(F)c([N+](=O)[O-])c3)C(=O)N[C@H](C(=O)NC)c3cc(OC)cc(OC)c3-c3cc2c(O)cc3OC)cc1OS(C)(=O)=O
InChIInChI=1S/C46H50ClFN6O18S/c1-10-11-70-40-29(56)14-20(15-32(40)72-73(9,65)66)35(53-45(62)71-46(2,3)4)42(59)50-36-23-18-24(30(68-7)19-28(23)55)33-25(16-22(67-6)17-31(33)69-8)37(41(58)49-5)51-44(61)38(52-43(36)60)39(57)21-12-26(47)34(48)27(13-21)54(63)64/h10,12-19,35-39,55-57H,1,11H2,2-9H3,(H,49,58)(H,50,59)(H,51,61)(H,52,60)(H,53,62)/t35-,36-,37+,38+,39-/m1/s1
InChIKeyKCFITOYBIRUJRG-WEMFOFRKSA-N
MW1061.45 g/mol
LogP3.95
Rot. Bonds16

About [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate

[5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate (PubChem CID 11829174) has the molecular formula C46H50ClFN6O18S and a molecular weight of 1061.45 g/mol. Its IUPAC name is [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate
PubChem CID11829174
Molecular FormulaC46H50ClFN6O18S
Molecular Weight1061.45 g/mol
Exact Mass1060.26
IUPAC Name[5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate
SMILESC=CCOc1c(O)cc([C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2C(=O)N[C@@H]([C@H](O)c3cc(Cl)c(F)c([N+](=O)[O-])c3)C(=O)N[C@H](C(=O)NC)c3cc(OC)cc(OC)c3-c3cc2c(O)cc3OC)cc1OS(C)(=O)=O
InChIInChI=1S/C46H50ClFN6O18S/c1-10-11-70-40-29(56)14-20(15-32(40)72-73(9,65)66)35(53-45(62)71-46(2,3)4)42(59)50-36-23-18-24(30(68-7)19-28(23)55)33-25(16-22(67-6)17-31(33)69-8)37(41(58)49-5)51-44(61)38(52-43(36)60)39(57)21-12-26(47)34(48)27(13-21)54(63)64/h10,12-19,35-39,55-57H,1,11H2,2-9H3,(H,49,58)(H,50,59)(H,51,61)(H,52,60)(H,53,62)/t35-,36-,37+,38+,39-/m1/s1
InChIKeyKCFITOYBIRUJRG-WEMFOFRKSA-N
XLogP3.95
TPSA338.85 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.45
LogP ≤ 53.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate with MolForge

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Related Compounds

[(1S,13S,16S,17S,28R)-20-chloro-17,24-dihydroxy-5,8,10-trimethoxy-13-(methylcarbamoyl)-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl] methanesulfonate
CID 169451200
tert-butyl N-[(2R)-1-[[(2R,3R)-1-[[(2S)-4-[bis(4-methoxyphenyl)methylamino]-1-[[(1R)-1-(3-hydroxy-5-methoxy-4-prop-2-enoxyphenyl)-2-(methylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 11115781
methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate
CID 10843024
tert-butyl N-[(2R)-1-[[(2S)-1-[[(1R)-1-[3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxyphenyl]-2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(4-fluoro-3-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 15545204
methyl (2S)-3-[4-methoxy-3-[(9S,12S)-4-methoxy-12-(methylcarbamoyl)-16-nitro-10-oxo-9-(prop-2-enoxycarbonylamino)-2-oxa-11-azatricyclo[12.2.2.13,7]nonadeca-1(16),3(19),4,6,14,17-hexaen-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11262901
methyl (2R)-3-(4-fluoro-3-nitrophenyl)-2-[[(2R)-2-(3-hydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11260938
prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate
CID 58604713
(8R,11S,14R)-5-bromo-14-(tert-butylcarbamoylamino)-N,11-dimethyl-18-nitro-10,13-dioxo-4-prop-2-enoxy-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaene-8-carboxamide
CID 15545207
3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54323893
tert-butyl N-[(2S)-1-[(4-chloro-5-nitro-2-pyridinyl)oxy]propan-2-yl]carbamate
CID 86731217
tert-butyl N-[(1R)-2-(3-amino-4-nitrophenoxy)-1-(2-chlorophenyl)ethyl]carbamate
CID 59362704
tert-butyl N-[(1R,2R)-1-(4,5-dimethoxy-3-methyl-2-prop-2-enoxyphenyl)-1,3-dihydroxypropan-2-yl]carbamate
CID 102157333

Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate?
The IUPAC name of [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate (CID 11829174) is [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate is C=CCOc1c(O)cc([C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]2C(=O)N[C@@H]([C@H](O)c3cc(Cl)c(F)c([N+](=O)[O-])c3)C(=O)N[C@H](C(=O)NC)c3cc(OC)cc(OC)c3-c3cc2c(O)cc3OC)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate?
The InChIKey is KCFITOYBIRUJRG-WEMFOFRKSA-N. The full InChI is InChI=1S/C46H50ClFN6O18S/c1-10-11-70-40-29(56)14-20(15-32(40)72-73(9,65)66)35(53-45(62)71-46(2,3)4)42(59)50-36-23-18-24(30(68-7)19-28(23)55)33-25(16-22(67-6)17-31(33)69-8)37(41(58)49-5)51-44(61)38(52-43(36)60)39(57)21-12-26(47)34(48)27(13-21)54(63)64/h10,12-19,35-39,55-57H,1,11H2,2-9H3,(H,49,58)(H,50,59)(H,51,61)(H,52,60)(H,53,62)/t35-,36-,37+,38+,39-/m1/s1.
What are the key properties of [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate?
[5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate has a molecular weight of 1061.45 g/mol, XLogP of 3.95, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R)-2-[[(8S,11S,14R)-11-[(R)-(3-chloro-4-fluoro-5-nitrophenyl)-hydroxymethyl]-16-hydroxy-3,5,18-trimethoxy-8-(methylcarbamoyl)-10,13-dioxo-9,12-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-hydroxy-2-prop-2-enoxyphenyl] methanesulfonate is sourced from PubChem (CID 11829174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).