tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C54H59ClF3N7O10S — CID 172513032

IUPACtert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4nc(OCC5(C)CS(=O)(=O)C5)nc5c4c(c3Cl)OCCN5Cc3cccnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C54H59ClF3N7O10S/c1-32-24-40(64(26-33-13-17-36(70-9)18-14-33)27-34-15-19-37(71-10)20-16-34)61-44(42(32)54(56,57)58)38-25-39-41-45(43(38)55)72-23-22-63(47(41)62-48(60-39)73-29-53(8)30-76(68,69)31-53)28-35-12-11-21-59-46(35)65(49(66)74-51(2,3)4)50(67)75-52(5,6)7/h11-21,24-25H,22-23,26-31H2,1-10H3
InChIKeyCVGNTNPXFJARDY-UHFFFAOYSA-N
MW1090.62 g/mol
LogP11.18
Rot. Bonds14

About tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172513032) has the molecular formula C54H59ClF3N7O10S and a molecular weight of 1090.62 g/mol. Its IUPAC name is tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID172513032
Molecular FormulaC54H59ClF3N7O10S
Molecular Weight1090.62 g/mol
Exact Mass1089.37
IUPAC Nametert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4nc(OCC5(C)CS(=O)(=O)C5)nc5c4c(c3Cl)OCCN5Cc3cccnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C54H59ClF3N7O10S/c1-32-24-40(64(26-33-13-17-36(70-9)18-14-33)27-34-15-19-37(71-10)20-16-34)61-44(42(32)54(56,57)58)38-25-39-41-45(43(38)55)72-23-22-63(47(41)62-48(60-39)73-29-53(8)30-76(68,69)31-53)28-35-12-11-21-59-46(35)65(49(66)74-51(2,3)4)50(67)75-52(5,6)7/h11-21,24-25H,22-23,26-31H2,1-10H3
InChIKeyCVGNTNPXFJARDY-UHFFFAOYSA-N
XLogP11.18
TPSA184.94 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.62
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172513032) is tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(-c3cc4nc(OCC5(C)CS(=O)(=O)C5)nc5c4c(c3Cl)OCCN5Cc3cccnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CVGNTNPXFJARDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H59ClF3N7O10S/c1-32-24-40(64(26-33-13-17-36(70-9)18-14-33)27-34-15-19-37(71-10)20-16-34)61-44(42(32)54(56,57)58)38-25-39-41-45(43(38)55)72-23-22-63(47(41)62-48(60-39)73-29-53(8)30-76(68,69)31-53)28-35-12-11-21-59-46(35)65(49(66)74-51(2,3)4)50(67)75-52(5,6)7/h11-21,24-25H,22-23,26-31H2,1-10H3.
What are the key properties of tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1090.62 g/mol, XLogP of 11.18, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172513032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).