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

C31H37N5O7S — CID 135095118

IUPAC(3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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)c3ccc(C)s3)CCCNC2=O)N(C(=O)c2cc(C)on2)C1
InChIInChI=1S/C31H37N5O7S/c1-19-15-23(34-43-19)30(39)36-18-22-17-24(36)29(38)33-11-4-5-13-35(31(40)27-10-7-20(2)44-27)14-6-12-32-28(37)21-8-9-25(41-3)26(16-21)42-22/h7-10,15-16,22,24H,4-6,11-14,17-18H2,1-3H3,(H,32,37)(H,33,38)/t22-,24-/m0/s1
InChIKeyNLQRPGVZFUSDTI-UPVQGACJSA-N
MW623.73 g/mol
LogP3.20
Rot. Bonds3

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

(3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (PubChem CID 135095118) has the molecular formula C31H37N5O7S and a molecular weight of 623.73 g/mol. Its IUPAC name is (3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
PubChem CID135095118
Molecular FormulaC31H37N5O7S
Molecular Weight623.73 g/mol
Exact Mass623.24
IUPAC Name(3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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)c3ccc(C)s3)CCCNC2=O)N(C(=O)c2cc(C)on2)C1
InChIInChI=1S/C31H37N5O7S/c1-19-15-23(34-43-19)30(39)36-18-22-17-24(36)29(38)33-11-4-5-13-35(31(40)27-10-7-20(2)44-27)14-6-12-32-28(37)21-8-9-25(41-3)26(16-21)42-22/h7-10,15-16,22,24H,4-6,11-14,17-18H2,1-3H3,(H,32,37)(H,33,38)/t22-,24-/m0/s1
InChIKeyNLQRPGVZFUSDTI-UPVQGACJSA-N
XLogP3.20
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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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Related Compounds

(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
(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-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 135116805
(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135101524
(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135093832
(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135095996
(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
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CID 135114641
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CID 164694855
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (CID 135095118) is (3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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)c3ccc(C)s3)CCCNC2=O)N(C(=O)c2cc(C)on2)C1.
What is the InChIKey of (3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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 NLQRPGVZFUSDTI-UPVQGACJSA-N. The full InChI is InChI=1S/C31H37N5O7S/c1-19-15-23(34-43-19)30(39)36-18-22-17-24(36)29(38)33-11-4-5-13-35(31(40)27-10-7-20(2)44-27)14-6-12-32-28(37)21-8-9-25(41-3)26(16-21)42-22/h7-10,15-16,22,24H,4-6,11-14,17-18H2,1-3H3,(H,32,37)(H,33,38)/t22-,24-/m0/s1.
What are the key properties of (3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
(3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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 623.73 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-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 135095118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).