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

C35H37N5O3 — CID 166177951

IUPAC2-[(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
SMILESCc1c2ccc3c1nnn3CCCCCCc1ccc(c3c1ccn3C)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C35H37N5O3/c1-22-27-12-13-31-33(22)36-37-40(31)16-6-4-3-5-7-24-10-11-29(34-28(24)15-17-38(34)2)35(43)39-18-14-23-8-9-25(19-26(23)21-39)30(27)20-32(41)42/h8-13,15,17,19,30H,3-7,14,16,18,20-21H2,1-2H3,(H,41,42)/t30-/m0/s1
InChIKeyXSAZVICYMMKJSH-PMERELPUSA-N
MW575.71 g/mol
LogP6.15
Rot. Bonds2

About 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

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 (PubChem CID 166177951) has the molecular formula C35H37N5O3 and a molecular weight of 575.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID166177951
Molecular FormulaC35H37N5O3
Molecular Weight575.71 g/mol
Exact Mass575.29
IUPAC Name2-[(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
SMILESCc1c2ccc3c1nnn3CCCCCCc1ccc(c3c1ccn3C)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O
InChIInChI=1S/C35H37N5O3/c1-22-27-12-13-31-33(22)36-37-40(31)16-6-4-3-5-7-24-10-11-29(34-28(24)15-17-38(34)2)35(43)39-18-14-23-8-9-25(19-26(23)21-39)30(27)20-32(41)42/h8-13,15,17,19,30H,3-7,14,16,18,20-21H2,1-2H3,(H,41,42)/t30-/m0/s1
InChIKeyXSAZVICYMMKJSH-PMERELPUSA-N
XLogP6.15
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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-(32,34-dimethyl-2-oxo-1,14,15,16,34-pentazaheptacyclo[21.5.3.13,6.15,9.117,21.014,18.026,30]tetratriaconta-3,5,7,9(33),15,17,19,21(32),23(31),24,26(30)-undecaen-22-yl)acetic acid
CID 170383454
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-(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)-17-(difluoromethoxy)-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 170382793
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-(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-(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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2ccc3c1nnn3CCCCCCc1ccc(c3c1ccn3C)C(=O)N1CCc3ccc(cc3C1)[C@@H]2CC(=O)O.
What is the InChIKey of 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?
The InChIKey is XSAZVICYMMKJSH-PMERELPUSA-N. The full InChI is InChI=1S/C35H37N5O3/c1-22-27-12-13-31-33(22)36-37-40(31)16-6-4-3-5-7-24-10-11-29(34-28(24)15-17-38(34)2)35(43)39-18-14-23-8-9-25(19-26(23)21-39)30(27)20-32(41)42/h8-13,15,17,19,30H,3-7,14,16,18,20-21H2,1-2H3,(H,41,42)/t30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 575.71 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166177951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).