methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate

C33H34Cl2N4O4 — CID 146670094

IUPACmethyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1c2ccc3c(c2)CN(CC3)C(=O)c2c(Cl)cc(cc2Cl)OCCCCn2nnc3c(C)c1ccc32
InChIInChI=1S/C33H34Cl2N4O4/c1-19-24-9-10-27-30(19)36-37-39(27)12-5-6-14-43-23-16-25(34)28(26(35)17-23)31(40)38-13-11-20-7-8-21(15-22(20)18-38)29(24)33(2,3)32(41)42-4/h7-10,15-17,29H,5-6,11-14,18H2,1-4H3
InChIKeyWATGFXOOOADVJA-UHFFFAOYSA-N
MW621.57 g/mol
LogP6.75
Rot. Bonds2

About methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate

methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate (PubChem CID 146670094) has the molecular formula C33H34Cl2N4O4 and a molecular weight of 621.57 g/mol. Its IUPAC name is methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate
PubChem CID146670094
Molecular FormulaC33H34Cl2N4O4
Molecular Weight621.57 g/mol
Exact Mass620.20
IUPAC Namemethyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1c2ccc3c(c2)CN(CC3)C(=O)c2c(Cl)cc(cc2Cl)OCCCCn2nnc3c(C)c1ccc32
InChIInChI=1S/C33H34Cl2N4O4/c1-19-24-9-10-27-30(19)36-37-39(27)12-5-6-14-43-23-16-25(34)28(26(35)17-23)31(40)38-13-11-20-7-8-21(15-22(20)18-38)29(24)33(2,3)32(41)42-4/h7-10,15-17,29H,5-6,11-14,18H2,1-4H3
InChIKeyWATGFXOOOADVJA-UHFFFAOYSA-N
XLogP6.75
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate with MolForge

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Related Compounds

2-Ethyl-18-fluoro-32-methyl-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-20-one
CID 146670086
2-(18-Fluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
CID 146670091
2-(18,30-Difluoro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)acetic acid
CID 146670779
2-(20,32-Difluoro-34-methyl-22-oxo-14,17-dioxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid
CID 170317105
(2R)-2-[(2R)-20-fluoro-34-methyl-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]propanoic acid
CID 170382921
(2S)-2-[(2R)-20-fluoro-34-methyl-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]propanoic acid
CID 170382925
(2S)-2-[(2S)-20-fluoro-34-methyl-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]propanoic acid
CID 170382948
(2R)-2-[(2S)-20-fluoro-34-methyl-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]propanoic acid
CID 170382954
2-[(2S)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid
CID 170383020
2-[(2R)-20,32-difluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl]-2-methylpropanoic acid
CID 170383021
2-(34-Chloro-20-fluoro-22-oxo-17-oxa-8,9,10,23-tetrazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18,20,26(30),27,32-decaen-2-yl)acetic acid
CID 170383047
2-[(2S)-19-fluoro-33-methyl-21-oxo-16-oxa-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl]acetic acid
CID 170383051

Frequently Asked Questions

What is the IUPAC name of methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate (CID 146670094) is methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate is COC(=O)C(C)(C)C1c2ccc3c(c2)CN(CC3)C(=O)c2c(Cl)cc(cc2Cl)OCCCCn2nnc3c(C)c1ccc32.
What is the InChIKey of methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate?
The InChIKey is WATGFXOOOADVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N4O4/c1-19-24-9-10-27-30(19)36-37-39(27)12-5-6-14-43-23-16-25(34)28(26(35)17-23)31(40)38-13-11-20-7-8-21(15-22(20)18-38)29(24)33(2,3)32(41)42-4/h7-10,15-17,29H,5-6,11-14,18H2,1-4H3.
What are the key properties of methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate?
methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate has a molecular weight of 621.57 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate is sourced from PubChem (CID 146670094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).