2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid

C32H35N5O4 — CID 170382856

IUPAC2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid
SMILESCOc1cc2ccc1CCCCCCn1nnc3c(C)c(cnc31)[C@@H](CC(=O)O)c1ccc3c(c1)CN(CC3)C2=O
InChIInChI=1S/C32H35N5O4/c1-20-27-18-33-31-30(20)34-35-37(31)13-6-4-3-5-7-22-9-11-24(16-28(22)41-2)32(40)36-14-12-21-8-10-23(15-25(21)19-36)26(27)17-29(38)39/h8-11,15-16,18,26H,3-7,12-14,17,19H2,1-2H3,(H,38,39)/t26-/m0/s1
InChIKeyCRTHHSDAHIQDGT-SANMLTNESA-N
MW553.66 g/mol
LogP5.06
Rot. Bonds3

About 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid

2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid (PubChem CID 170382856) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid
PubChem CID170382856
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Name2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid
SMILESCOc1cc2ccc1CCCCCCn1nnc3c(C)c(cnc31)[C@@H](CC(=O)O)c1ccc3c(c1)CN(CC3)C2=O
InChIInChI=1S/C32H35N5O4/c1-20-27-18-33-31-30(20)34-35-37(31)13-6-4-3-5-7-22-9-11-24(16-28(22)41-2)32(40)36-14-12-21-8-10-23(15-25(21)19-36)26(27)17-29(38)39/h8-11,15-16,18,26H,3-7,12-14,17,19H2,1-2H3,(H,38,39)/t26-/m0/s1
InChIKeyCRTHHSDAHIQDGT-SANMLTNESA-N
XLogP5.06
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid with MolForge

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Related Compounds

2-[(2R)-19-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid
CID 170382851
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)-20,32-difluoro-34-methyl-22-oxo-17-oxa-5,8,9,10,23-pentazahexacyclo[21.5.3.218,21.13,7.06,10.026,30]tetratriaconta-1(29),3,5,7(34),8,18,20,26(30),27,32-decaen-2-yl]acetic acid
CID 170382987
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-(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-(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-(33-chloro-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,17,19,25(29),26,31-decaen-2-yl)acetic acid
CID 170383441
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-(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-(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-(32,34-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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid (CID 170382856) is 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid is COc1cc2ccc1CCCCCCn1nnc3c(C)c(cnc31)[C@@H](CC(=O)O)c1ccc3c(c1)CN(CC3)C2=O.
What is the InChIKey of 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid?
The InChIKey is CRTHHSDAHIQDGT-SANMLTNESA-N. The full InChI is InChI=1S/C32H35N5O4/c1-20-27-18-33-31-30(20)34-35-37(31)13-6-4-3-5-7-22-9-11-24(16-28(22)41-2)32(40)36-14-12-21-8-10-23(15-25(21)19-36)26(27)17-29(38)39/h8-11,15-16,18,26H,3-7,12-14,17,19H2,1-2H3,(H,38,39)/t26-/m0/s1.
What are the key properties of 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid?
2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid has a molecular weight of 553.66 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-18-methoxy-33-methyl-21-oxo-5,8,9,10,22-pentazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3,5,7(33),8,17,19,25(29),26,31-decaen-2-yl]acetic acid is sourced from PubChem (CID 170382856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).