(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

C32H41N7O6S — CID 135115968

IUPAC(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3sc(C)nc3C)CCCNC2=O)N(C(=O)c2cc(C)nn2C)C1
InChIInChI=1S/C32H41N7O6S/c1-19-15-25(37(4)36-19)31(42)39-18-23-17-24(39)30(41)34-11-6-7-13-38(32(43)28-20(2)35-21(3)46-28)14-8-12-33-29(40)22-9-10-26(44-5)27(16-22)45-23/h9-10,15-16,23-24H,6-8,11-14,17-18H2,1-5H3,(H,33,40)(H,34,41)/t23-,24-/m0/s1
InChIKeyVEZMKBGRCDWKPR-ZEQRLZLVSA-N
MW651.79 g/mol
LogP2.64
Rot. Bonds3

About (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (PubChem CID 135115968) has the molecular formula C32H41N7O6S and a molecular weight of 651.79 g/mol. Its IUPAC name is (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.

Molecular Properties

Compound Name(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
PubChem CID135115968
Molecular FormulaC32H41N7O6S
Molecular Weight651.79 g/mol
Exact Mass651.28
IUPAC Name(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3sc(C)nc3C)CCCNC2=O)N(C(=O)c2cc(C)nn2C)C1
InChIInChI=1S/C32H41N7O6S/c1-19-15-25(37(4)36-19)31(42)39-18-23-17-24(39)30(41)34-11-6-7-13-38(32(43)28-20(2)35-21(3)46-28)14-8-12-33-29(40)22-9-10-26(44-5)27(16-22)45-23/h9-10,15-16,23-24H,6-8,11-14,17-18H2,1-5H3,(H,33,40)(H,34,41)/t23-,24-/m0/s1
InChIKeyVEZMKBGRCDWKPR-ZEQRLZLVSA-N
XLogP2.64
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.79
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The IUPAC name of (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (CID 135115968) is (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.
What is the SMILES notation for (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The canonical SMILES for (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3sc(C)nc3C)CCCNC2=O)N(C(=O)c2cc(C)nn2C)C1.
What is the InChIKey of (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The InChIKey is VEZMKBGRCDWKPR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H41N7O6S/c1-19-15-25(37(4)36-19)31(42)39-18-23-17-24(39)30(41)34-11-6-7-13-38(32(43)28-20(2)35-21(3)46-28)14-8-12-33-29(40)22-9-10-26(44-5)27(16-22)45-23/h9-10,15-16,23-24H,6-8,11-14,17-18H2,1-5H3,(H,33,40)(H,34,41)/t23-,24-/m0/s1.
What are the key properties of (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione has a molecular weight of 651.79 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is sourced from PubChem (CID 135115968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).