[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate

C40H40N6O10S — CID 102305432

IUPAC[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCC[C@@]1(OC(=O)[C@H](Cc2cnc[nH]2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C40H40N6O10S/c1-4-40(27-15-30-31-22(13-21-7-5-6-8-28(21)44-31)17-46(30)35(49)26(27)18-53-38(40)51)56-36(50)29(14-24-16-41-19-42-24)45-39(57)43-23-9-11-25(12-10-23)55-37-33(48)34(52-3)32(47)20(2)54-37/h5-13,15-16,19-20,29,32-34,37,47-48H,4,14,17-18H2,1-3H3,(H,41,42)(H2,43,45,57)/t20-,29-,32+,33-,34+,37+,40-/m0/s1
InChIKeyFNZUVBCDFSSZII-QBEQMJTQSA-N
MW796.86 g/mol
LogP2.81
Rot. Bonds10

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 102305432) has the molecular formula C40H40N6O10S and a molecular weight of 796.86 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID102305432
Molecular FormulaC40H40N6O10S
Molecular Weight796.86 g/mol
Exact Mass796.25
IUPAC Name[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate
SMILESCC[C@@]1(OC(=O)[C@H](Cc2cnc[nH]2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C40H40N6O10S/c1-4-40(27-15-30-31-22(13-21-7-5-6-8-28(21)44-31)17-46(30)35(49)26(27)18-53-38(40)51)56-36(50)29(14-24-16-41-19-42-24)45-39(57)43-23-9-11-25(12-10-23)55-37-33(48)34(52-3)32(47)20(2)54-37/h5-13,15-16,19-20,29,32-34,37,47-48H,4,14,17-18H2,1-3H3,(H,41,42)(H2,43,45,57)/t20-,29-,32+,33-,34+,37+,40-/m0/s1
InChIKeyFNZUVBCDFSSZII-QBEQMJTQSA-N
XLogP2.81
TPSA208.38 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate (CID 102305432) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate is CC[C@@]1(OC(=O)[C@H](Cc2cnc[nH]2)NC(=S)Nc2ccc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](OC)[C@@H]3O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is FNZUVBCDFSSZII-QBEQMJTQSA-N. The full InChI is InChI=1S/C40H40N6O10S/c1-4-40(27-15-30-31-22(13-21-7-5-6-8-28(21)44-31)17-46(30)35(49)26(27)18-53-38(40)51)56-36(50)29(14-24-16-41-19-42-24)45-39(57)43-23-9-11-25(12-10-23)55-37-33(48)34(52-3)32(47)20(2)54-37/h5-13,15-16,19-20,29,32-34,37,47-48H,4,14,17-18H2,1-3H3,(H,41,42)(H2,43,45,57)/t20-,29-,32+,33-,34+,37+,40-/m0/s1.
What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate?
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 796.86 g/mol, XLogP of 2.81, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 102305432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).