methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate

C39H43F2N5O5S2 — CID 171076186

IUPACmethyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc([C@@]3(C)CCCC(C)(C)CS(=O)(=O)CCc4c(c(F)c(F)c5[nH]ccc45)S(=O)c4ccnc(c4)-c4nc3nn4C)c2)CC1
InChIInChI=1S/C39H43F2N5O5S2/c1-37(2)13-7-14-38(3,25-9-6-8-24(20-25)22-39(15-16-39)36(47)51-5)35-44-34(46(4)45-35)29-21-26(10-17-42-29)52(48)33-28(12-19-53(49,50)23-37)27-11-18-43-32(27)30(40)31(33)41/h6,8-11,17-18,20-21,43H,7,12-16,19,22-23H2,1-5H3/t38-,52?/m1/s1
InChIKeyDMXIJNQYAKULKQ-ILVIAIOVSA-N
MW763.93 g/mol
LogP6.77
Rot. Bonds4

About methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate

methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 171076186) has the molecular formula C39H43F2N5O5S2 and a molecular weight of 763.93 g/mol. Its IUPAC name is methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID171076186
Molecular FormulaC39H43F2N5O5S2
Molecular Weight763.93 g/mol
Exact Mass763.27
IUPAC Namemethyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2cccc([C@@]3(C)CCCC(C)(C)CS(=O)(=O)CCc4c(c(F)c(F)c5[nH]ccc45)S(=O)c4ccnc(c4)-c4nc3nn4C)c2)CC1
InChIInChI=1S/C39H43F2N5O5S2/c1-37(2)13-7-14-38(3,25-9-6-8-24(20-25)22-39(15-16-39)36(47)51-5)35-44-34(46(4)45-35)29-21-26(10-17-42-29)52(48)33-28(12-19-53(49,50)23-37)27-11-18-43-32(27)30(40)31(33)41/h6,8-11,17-18,20-21,43H,7,12-16,19,22-23H2,1-5H3/t38-,52?/m1/s1
InChIKeyDMXIJNQYAKULKQ-ILVIAIOVSA-N
XLogP6.77
TPSA136.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.93
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate 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 methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate (CID 171076186) is methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate is COC(=O)C1(Cc2cccc([C@@]3(C)CCCC(C)(C)CS(=O)(=O)CCc4c(c(F)c(F)c5[nH]ccc45)S(=O)c4ccnc(c4)-c4nc3nn4C)c2)CC1.
What is the InChIKey of methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is DMXIJNQYAKULKQ-ILVIAIOVSA-N. The full InChI is InChI=1S/C39H43F2N5O5S2/c1-37(2)13-7-14-38(3,25-9-6-8-24(20-25)22-39(15-16-39)36(47)51-5)35-44-34(46(4)45-35)29-21-26(10-17-42-29)52(48)33-28(12-19-53(49,50)23-37)27-11-18-43-32(27)30(40)31(33)41/h6,8-11,17-18,20-21,43H,7,12-16,19,22-23H2,1-5H3/t38-,52?/m1/s1.
What are the key properties of methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate?
methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 763.93 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[(6R)-21,22-difluoro-3,6,10,10-tetramethyl-12,12,24-trioxo-12λ6,24λ4-dithia-3,4,19,28,30-pentazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 171076186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).