methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate

C41H40N8O2 — CID 139217644

IUPACmethyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate
SMILESCCC1=C(C)c2cc3nc(cc4[nH]c(c5c6[nH]c(cc1n2)c(C)c6-c1nc2ccccc2nc1-5)[C@@H](CCC(=O)OC)[C@@H]4C)C(C)=C3C1CN=NC1
InChIInChI=1S/C41H40N8O2/c1-7-24-19(2)28-16-33-35(23-17-42-43-18-23)21(4)30(45-33)14-29-20(3)25(12-13-34(50)51-6)38(48-29)37-39-36(22(5)31(49-39)15-32(24)44-28)40-41(37)47-27-11-9-8-10-26(27)46-40/h8-11,14-16,20,23,25,48-49H,7,12-13,17-18H2,1-6H3/b29-14-,32-15-,33-16+,38-37+/t20-,25-/m0/s1
InChIKeyMARJJWVFBPRAOI-DRAVSAQTSA-N
MW676.83 g/mol
LogP9.13
Rot. Bonds5

About methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate

methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate (PubChem CID 139217644) has the molecular formula C41H40N8O2 and a molecular weight of 676.83 g/mol. Its IUPAC name is methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate
PubChem CID139217644
Molecular FormulaC41H40N8O2
Molecular Weight676.83 g/mol
Exact Mass676.33
IUPAC Namemethyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate
SMILESCCC1=C(C)c2cc3nc(cc4[nH]c(c5c6[nH]c(cc1n2)c(C)c6-c1nc2ccccc2nc1-5)[C@@H](CCC(=O)OC)[C@@H]4C)C(C)=C3C1CN=NC1
InChIInChI=1S/C41H40N8O2/c1-7-24-19(2)28-16-33-35(23-17-42-43-18-23)21(4)30(45-33)14-29-20(3)25(12-13-34(50)51-6)38(48-29)37-39-36(22(5)31(49-39)15-32(24)44-28)40-41(37)47-27-11-9-8-10-26(27)46-40/h8-11,14-16,20,23,25,48-49H,7,12-13,17-18H2,1-6H3/b29-14-,32-15-,33-16+,38-37+/t20-,25-/m0/s1
InChIKeyMARJJWVFBPRAOI-DRAVSAQTSA-N
XLogP9.13
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate?
The IUPAC name of methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate (CID 139217644) is methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate.
What is the SMILES notation for methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate?
The canonical SMILES for methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate is CCC1=C(C)c2cc3nc(cc4[nH]c(c5c6[nH]c(cc1n2)c(C)c6-c1nc2ccccc2nc1-5)[C@@H](CCC(=O)OC)[C@@H]4C)C(C)=C3C1CN=NC1.
What is the InChIKey of methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate?
The InChIKey is MARJJWVFBPRAOI-DRAVSAQTSA-N. The full InChI is InChI=1S/C41H40N8O2/c1-7-24-19(2)28-16-33-35(23-17-42-43-18-23)21(4)30(45-33)14-29-20(3)25(12-13-34(50)51-6)38(48-29)37-39-36(22(5)31(49-39)15-32(24)44-28)40-41(37)47-27-11-9-8-10-26(27)46-40/h8-11,14-16,20,23,25,48-49H,7,12-13,17-18H2,1-6H3/b29-14-,32-15-,33-16+,38-37+/t20-,25-/m0/s1.
What are the key properties of methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate?
methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate has a molecular weight of 676.83 g/mol, XLogP of 9.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(29S,30S)-24-(4,5-dihydro-3H-pyrazol-4-yl)-19-ethyl-20,25,29,34-tetramethyl-4,11,15,31,32,33-hexazaoctacyclo[26.2.1.113,16.118,21.123,26.02,14.03,12.05,10]tetratriaconta-1,3,5,7,9,11,13,16(34),17,19,21(33),22,24,26(32),27-pentadecaen-30-yl]propanoate is sourced from PubChem (CID 139217644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).