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

C35H36N4O5 — CID 170383267

IUPAC2-(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
SMILESCc1c2oc3cc(ccc13)OCCCCCCn1nnc3c(C)c(ccc31)C(CC(=O)O)c1ccc3c(c1)CN(CC3)C2=O
InChIInChI=1S/C35H36N4O5/c1-21-27-11-12-30-33(21)36-37-39(30)14-5-3-4-6-16-43-26-9-10-28-22(2)34(44-31(28)18-26)35(42)38-15-13-23-7-8-24(17-25(23)20-38)29(27)19-32(40)41/h7-12,17-18,29H,3-6,13-16,19-20H2,1-2H3,(H,40,41)
InChIKeyAXPBGMRKPDDRAE-UHFFFAOYSA-N
MW592.70 g/mol
LogP6.55
Rot. Bonds2

About 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

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 (PubChem CID 170383267) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID170383267
Molecular FormulaC35H36N4O5
Molecular Weight592.70 g/mol
Exact Mass592.27
IUPAC Name2-(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
SMILESCc1c2oc3cc(ccc13)OCCCCCCn1nnc3c(C)c(ccc31)C(CC(=O)O)c1ccc3c(c1)CN(CC3)C2=O
InChIInChI=1S/C35H36N4O5/c1-21-27-11-12-30-33(21)36-37-39(30)14-5-3-4-6-16-43-26-9-10-28-22(2)34(44-31(28)18-26)35(42)38-15-13-23-7-8-24(17-25(23)20-38)29(27)19-32(40)41/h7-12,17-18,29H,3-6,13-16,19-20H2,1-2H3,(H,40,41)
InChIKeyAXPBGMRKPDDRAE-UHFFFAOYSA-N
XLogP6.55
TPSA110.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(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-(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-(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
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-(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
2-(17-fluoro-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 170383079
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-(30-fluoro-32-methyl-20-oxo-8,9,10,18,21-pentazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16(31),17,19(30),24(28),25-decaen-2-yl)acetic acid
CID 170383002
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2oc3cc(ccc13)OCCCCCCn1nnc3c(C)c(ccc31)C(CC(=O)O)c1ccc3c(c1)CN(CC3)C2=O.
What is the InChIKey of 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?
The InChIKey is AXPBGMRKPDDRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-21-27-11-12-30-33(21)36-37-39(30)14-5-3-4-6-16-43-26-9-10-28-22(2)34(44-31(28)18-26)35(42)38-15-13-23-7-8-24(17-25(23)20-38)29(27)19-32(40)41/h7-12,17-18,29H,3-6,13-16,19-20H2,1-2H3,(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 592.70 g/mol, XLogP of 6.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170383267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).