ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C35H47N5O7 — CID 123806328

IUPACethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCCOc1ccccc1CC(=O)CNC3=O
InChIInChI=1S/C35H47N5O7/c1-7-44-33(43)30(47-34(3,4)5)29-23(2)37-28-21-26-31(42)36-22-25(41)20-24-12-8-9-13-27(24)45-18-10-11-19-46-35(6)14-16-39(17-15-35)32(29)40(28)38-26/h8-9,12-13,21,30H,7,10-11,14-20,22H2,1-6H3,(H,36,42)
InChIKeyPIDFENXUFPSPIE-UHFFFAOYSA-N
MW649.79 g/mol
LogP4.55
Rot. Bonds4

About ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123806328) has the molecular formula C35H47N5O7 and a molecular weight of 649.79 g/mol. Its IUPAC name is ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID123806328
Molecular FormulaC35H47N5O7
Molecular Weight649.79 g/mol
Exact Mass649.35
IUPAC Nameethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCCOc1ccccc1CC(=O)CNC3=O
InChIInChI=1S/C35H47N5O7/c1-7-44-33(43)30(47-34(3,4)5)29-23(2)37-28-21-26-31(42)36-22-25(41)20-24-12-8-9-13-27(24)45-18-10-11-19-46-35(6)14-16-39(17-15-35)32(29)40(28)38-26/h8-9,12-13,21,30H,7,10-11,14-20,22H2,1-6H3,(H,36,42)
InChIKeyPIDFENXUFPSPIE-UHFFFAOYSA-N
XLogP4.55
TPSA133.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

2-(4,28-dimethyl-21,27-dioxa-1,5,7,8,10,11-hexazahexacyclo[26.2.2.16,9.110,13.02,7.015,20]tetratriaconta-2,4,6(34),8,11,13(33),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123664212
2-(4,27-dimethyl-21,26-dioxa-1,5,7,8,10,11-hexazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,11,13(32),15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123562267
(2S)-2-[(23Z)-4,26-dimethyl-12-oxo-20,25-dioxa-1,5,7,8,11-pentazapentacyclo[24.2.2.16,9.02,7.014,19]hentriaconta-2,4,6(31),8,14,16,18,23-octaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118318767
ethyl (2S)-2-[(22S)-17-methoxy-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118334549
ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123926205
ethyl 2-(16-fluoro-4,18,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10(32),11,13,15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123588671
2-[(2-methylpropan-2-yl)oxy]-2-(4,16,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15,17,19-decaen-3-yl)acetic acid
CID 123649634
ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(4,12,16,20,26-pentamethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16-heptaen-3-yl)acetate
CID 123584529
(2S)-2-[(22R)-16-chloro-4,22,28-trimethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 73386738
(2S)-2-(18-fluoro-4,28-dimethyl-21,24,27-trioxa-1,5,7,8-tetrazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118336067
(2S)-2-[(23Z)-4,27-dimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15,17,19,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 140634384
2-(4,27-dimethyl-21-oxa-32-thia-1,5,7,8,11-pentazahexacyclo[25.2.2.16,9.110,13.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,15,17,19,23-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123589959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123806328) is ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCCOc1ccccc1CC(=O)CNC3=O.
What is the InChIKey of ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is PIDFENXUFPSPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O7/c1-7-44-33(43)30(47-34(3,4)5)29-23(2)37-28-21-26-31(42)36-22-25(41)20-24-12-8-9-13-27(24)45-18-10-11-19-46-35(6)14-16-39(17-15-35)32(29)40(28)38-26/h8-9,12-13,21,30H,7,10-11,14-20,22H2,1-6H3,(H,36,42).
What are the key properties of ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 649.79 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,27-dimethyl-10,13-dioxo-21,26-dioxa-1,5,7,8,11-pentazapentacyclo[25.2.2.16,9.02,7.015,20]dotriaconta-2,4,6(32),8,15,17,19-heptaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123806328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).