2-(20,34-dimethyl-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

C32H34N4O5 — CID 170383233

IUPAC2-(20,34-dimethyl-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
SMILESCc1cc2ccc1C(=O)N1CCc3ccc(cc3C1)C(CC(=O)O)c1ccc3c(nnn3CCCOCCO2)c1C
InChIInChI=1S/C32H34N4O5/c1-20-16-25-6-7-26(20)32(39)35-12-10-22-4-5-23(17-24(22)19-35)28(18-30(37)38)27-8-9-29-31(21(27)2)33-34-36(29)11-3-13-40-14-15-41-25/h4-9,16-17,28H,3,10-15,18-19H2,1-2H3,(H,37,38)
InChIKeyQKVCNMOHDYGEFF-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.65
Rot. Bonds2

About 2-(20,34-dimethyl-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

2-(20,34-dimethyl-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 (PubChem CID 170383233) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-(20,34-dimethyl-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.

Molecular Properties

Compound Name2-(20,34-dimethyl-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
PubChem CID170383233
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name2-(20,34-dimethyl-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
SMILESCc1cc2ccc1C(=O)N1CCc3ccc(cc3C1)C(CC(=O)O)c1ccc3c(nnn3CCCOCCO2)c1C
InChIInChI=1S/C32H34N4O5/c1-20-16-25-6-7-26(20)32(39)35-12-10-22-4-5-23(17-24(22)19-35)28(18-30(37)38)27-8-9-29-31(21(27)2)33-34-36(29)11-3-13-40-14-15-41-25/h4-9,16-17,28H,3,10-15,18-19H2,1-2H3,(H,37,38)
InChIKeyQKVCNMOHDYGEFF-UHFFFAOYSA-N
XLogP4.65
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(20,34-dimethyl-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 with MolForge

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Related Compounds

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-[(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]acetic acid
CID 170383059
2-(35,37-dimethyl-2-oxo-10-oxa-1,17,18,19,37-pentazaheptacyclo[24.5.3.13,6.15,9.120,24.017,21.029,33]heptatriaconta-3,5,7,9(36),18,20,22,24(35),26(34),27,29(33)-undecaen-25-yl)acetic acid
CID 170383452
2-(33-methyl-2-oxo-5-oxa-1,15,16,17-tetrazaheptacyclo[22.5.3.23,9.118,22.04,8.015,19.027,31]pentatriaconta-3,8,16,18,20,22(33),24(32),25,27(31),34-decaen-23-yl)acetic acid
CID 146670813
2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid
CID 170383255
2-(35,37-dimethyl-2-oxo-4,10-dioxa-1,17,18,19-tetrazaheptacyclo[24.5.3.13,6.15,9.120,24.017,21.029,33]heptatriaconta-3(37),5,7,9(36),18,20,22,24(35),26(34),27,29(33)-undecaen-25-yl)acetic acid
CID 170383267
2-[(2R)-20-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]acetic acid
CID 170383175
2-(34-methyl-22-oxo-17-oxa-8,9,10,20,23,32-hexazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3(34),4,6,8,18(33),19,21(32),26(30),27-decaen-2-yl)acetic acid
CID 170382977
2-(19,34-dimethyl-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 170383067
2-[(24S)-5,34-dimethyl-2-oxo-1,5,16,17,18-pentazaheptacyclo[23.5.3.23,9.119,23.04,8.016,20.028,32]hexatriaconta-3,6,8,17,19,21,23(34),25(33),26,28(32),35-undecaen-24-yl]acetic acid
CID 166177951
2-(32-methyl-20-oxo-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 146669788
32-methyl-2-(2-oxopropyl)-14-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 165017306

Frequently Asked Questions

What is the IUPAC name of 2-(20,34-dimethyl-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?
The IUPAC name of 2-(20,34-dimethyl-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 170383233) is 2-(20,34-dimethyl-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.
What is the SMILES notation for 2-(20,34-dimethyl-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?
The canonical SMILES for 2-(20,34-dimethyl-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 is Cc1cc2ccc1C(=O)N1CCc3ccc(cc3C1)C(CC(=O)O)c1ccc3c(nnn3CCCOCCO2)c1C.
What is the InChIKey of 2-(20,34-dimethyl-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?
The InChIKey is QKVCNMOHDYGEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-20-16-25-6-7-26(20)32(39)35-12-10-22-4-5-23(17-24(22)19-35)28(18-30(37)38)27-8-9-29-31(21(27)2)33-34-36(29)11-3-13-40-14-15-41-25/h4-9,16-17,28H,3,10-15,18-19H2,1-2H3,(H,37,38).
What are the key properties of 2-(20,34-dimethyl-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?
2-(20,34-dimethyl-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 has a molecular weight of 554.65 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(20,34-dimethyl-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 is sourced from PubChem (CID 170383233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).