(10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione

C33H39F3N6O4 — CID 166115137

IUPAC(10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione
SMILESCO[C@@H]1c2ncccc2-c2c3c4cc(ccc4n2CC(F)(F)F)C2CN(CC(N)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C31)C2
InChIInChI=1S/C33H39F3N6O4/c1-32(2)17-46-31(44)23-7-5-11-42(39-23)30(43)22(37)15-40-13-19(14-40)18-8-9-24-21(12-18)25-26(32)29(45-3)27-20(6-4-10-38-27)28(25)41(24)16-33(34,35)36/h4,6,8-10,12,19,22-23,26,29,39H,5,7,11,13-17,37H2,1-3H3/t22?,23-,26?,29-/m0/s1
InChIKeyIWYDPHBNIWBSDF-DUOSERCCSA-N
MW640.71 g/mol
LogP3.86
Rot. Bonds2

About (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione

(10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione (PubChem CID 166115137) has the molecular formula C33H39F3N6O4 and a molecular weight of 640.71 g/mol. Its IUPAC name is (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione.

Molecular Properties

Compound Name(10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione
PubChem CID166115137
Molecular FormulaC33H39F3N6O4
Molecular Weight640.71 g/mol
Exact Mass640.30
IUPAC Name(10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione
SMILESCO[C@@H]1c2ncccc2-c2c3c4cc(ccc4n2CC(F)(F)F)C2CN(CC(N)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C31)C2
InChIInChI=1S/C33H39F3N6O4/c1-32(2)17-46-31(44)23-7-5-11-42(39-23)30(43)22(37)15-40-13-19(14-40)18-8-9-24-21(12-18)25-26(32)29(45-3)27-20(6-4-10-38-27)28(25)41(24)16-33(34,35)36/h4,6,8-10,12,19,22-23,26,29,39H,5,7,11,13-17,37H2,1-3H3/t22?,23-,26?,29-/m0/s1
InChIKeyIWYDPHBNIWBSDF-DUOSERCCSA-N
XLogP3.86
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.71
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione 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
CID 161776064
US11566007, Example A397
CID 156334952
US11566007, Example A542
CID 156335056
US11566007, Example A685
CID 156335093
US11566007, Example A693
CID 156335140
US11566007, Example A557
CID 156335181
US11566007, Example A518
CID 156335619
US11566007, Example A327
CID 156335638
US11566007, Example A673
CID 156335774
US11566007, Example A556
CID 156335804
US11566007, Example A639
CID 156335983
US11566007, Example A640
CID 156336016

Frequently Asked Questions

What is the IUPAC name of (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione?
The IUPAC name of (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione (CID 166115137) is (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione.
What is the SMILES notation for (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione?
The canonical SMILES for (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione is CO[C@@H]1c2ncccc2-c2c3c4cc(ccc4n2CC(F)(F)F)C2CN(CC(N)C(=O)N4CCC[C@H](N4)C(=O)OCC(C)(C)C31)C2.
What is the InChIKey of (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione?
The InChIKey is IWYDPHBNIWBSDF-DUOSERCCSA-N. The full InChI is InChI=1S/C33H39F3N6O4/c1-32(2)17-46-31(44)23-7-5-11-42(39-23)30(43)22(37)15-40-13-19(14-40)18-8-9-24-21(12-18)25-26(32)29(45-3)27-20(6-4-10-38-27)28(25)41(24)16-33(34,35)36/h4,6,8-10,12,19,22-23,26,29,39H,5,7,11,13-17,37H2,1-3H3/t22?,23-,26?,29-/m0/s1.
What are the key properties of (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione?
(10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione has a molecular weight of 640.71 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,16S)-22-amino-10-methoxy-12,12-dimethyl-32-(2,2,2-trifluoroethyl)-14-oxa-8,20,24,32,34-pentazaheptacyclo[25.3.1.13,30.116,20.124,26.02,11.04,9]tetratriaconta-1(30),2,4(9),5,7,27(31),28-heptaene-15,21-dione is sourced from PubChem (CID 166115137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).