tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate

C39H49F3N6O6 — CID 166115534

IUPACtert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate
SMILESCO[C@@H]1c2ncccc2-c2c3c4cc(ccc4n2CC(F)(F)F)C2CCN(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C31)C2
InChIInChI=1S/C39H49F3N6O6/c1-37(2,3)54-36(51)44-27-19-46-16-13-23(18-46)22-11-12-28-25(17-22)29-30(38(4,5)21-53-35(50)26-10-8-15-48(45-26)34(27)49)33(52-6)31-24(9-7-14-43-31)32(29)47(28)20-39(40,41)42/h7,9,11-12,14,17,23,26-27,30,33,45H,8,10,13,15-16,18-21H2,1-6H3,(H,44,51)/t23?,26-,27?,30?,33-/m0/s1
InChIKeyUURGOLCWULZDHC-CYBBWBCDSA-N
MW754.85 g/mol
LogP5.81
Rot. Bonds3

About tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate

tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate (PubChem CID 166115534) has the molecular formula C39H49F3N6O6 and a molecular weight of 754.85 g/mol. Its IUPAC name is tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate
PubChem CID166115534
Molecular FormulaC39H49F3N6O6
Molecular Weight754.85 g/mol
Exact Mass754.37
IUPAC Nametert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate
SMILESCO[C@@H]1c2ncccc2-c2c3c4cc(ccc4n2CC(F)(F)F)C2CCN(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C31)C2
InChIInChI=1S/C39H49F3N6O6/c1-37(2,3)54-36(51)44-27-19-46-16-13-23(18-46)22-11-12-28-25(17-22)29-30(38(4,5)21-53-35(50)26-10-8-15-48(45-26)34(27)49)33(52-6)31-24(9-7-14-43-31)32(29)47(28)20-39(40,41)42/h7,9,11-12,14,17,23,26-27,30,33,45H,8,10,13,15-16,18-21H2,1-6H3,(H,44,51)/t23?,26-,27?,30?,33-/m0/s1
InChIKeyUURGOLCWULZDHC-CYBBWBCDSA-N
XLogP5.81
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate with MolForge

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Related Compounds

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide
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US11566007, Example A685
CID 156335093
US11566007, Example A693
CID 156335140
US11566007, Example A557
CID 156335181
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CID 156335619
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US11566007, Example A640
CID 156336016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate?
The IUPAC name of tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate (CID 166115534) is tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate?
The canonical SMILES for tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate is CO[C@@H]1c2ncccc2-c2c3c4cc(ccc4n2CC(F)(F)F)C2CCN(CC(NC(=O)OC(C)(C)C)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C31)C2.
What is the InChIKey of tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate?
The InChIKey is UURGOLCWULZDHC-CYBBWBCDSA-N. The full InChI is InChI=1S/C39H49F3N6O6/c1-37(2,3)54-36(51)44-27-19-46-16-13-23(18-46)22-11-12-28-25(17-22)29-30(38(4,5)21-53-35(50)26-10-8-15-48(45-26)34(27)49)33(52-6)31-24(9-7-14-43-31)32(29)47(28)20-39(40,41)42/h7,9,11-12,14,17,23,26-27,30,33,45H,8,10,13,15-16,18-21H2,1-6H3,(H,44,51)/t23?,26-,27?,30?,33-/m0/s1.
What are the key properties of tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate?
tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate has a molecular weight of 754.85 g/mol, XLogP of 5.81, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(10S,16S)-10-methoxy-12,12-dimethyl-15,21-dioxo-33-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,33,35-pentazaheptacyclo[26.3.1.13,31.116,20.124,27.02,11.04,9]pentatriaconta-1(31),2,4(9),5,7,28(32),29-heptaen-22-yl]carbamate is sourced from PubChem (CID 166115534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).