(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one

C35H40N6O5S — CID 162633780

IUPAC(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc2cc1OCCCN(C(=O)[C@@H]1CCC(=O)N1)CCCCN(C(=O)Cc1csc(-c3ccccc3)n1)CCn1ccnc1-2
InChIInChI=1S/C35H40N6O5S/c1-45-29-12-10-26-22-30(29)46-21-7-17-41(35(44)28-11-13-31(42)38-28)16-6-5-15-39(19-20-40-18-14-36-33(26)40)32(43)23-27-24-47-34(37-27)25-8-3-2-4-9-25/h2-4,8-10,12,14,18,22,24,28H,5-7,11,13,15-17,19-21,23H2,1H3,(H,38,42)/t28-/m0/s1
InChIKeyGNKXIFLGAHOHQQ-NDEPHWFRSA-N
MW656.81 g/mol
LogP4.42
Rot. Bonds5

About (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one

(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one (PubChem CID 162633780) has the molecular formula C35H40N6O5S and a molecular weight of 656.81 g/mol. Its IUPAC name is (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
PubChem CID162633780
Molecular FormulaC35H40N6O5S
Molecular Weight656.81 g/mol
Exact Mass656.28
IUPAC Name(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc2cc1OCCCN(C(=O)[C@@H]1CCC(=O)N1)CCCCN(C(=O)Cc1csc(-c3ccccc3)n1)CCn1ccnc1-2
InChIInChI=1S/C35H40N6O5S/c1-45-29-12-10-26-22-30(29)46-21-7-17-41(35(44)28-11-13-31(42)38-28)16-6-5-15-39(19-20-40-18-14-36-33(26)40)32(43)23-27-24-47-34(37-27)25-8-3-2-4-9-25/h2-4,8-10,12,14,18,22,24,28H,5-7,11,13,15-17,19-21,23H2,1H3,(H,38,42)/t28-/m0/s1
InChIKeyGNKXIFLGAHOHQQ-NDEPHWFRSA-N
XLogP4.42
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.81
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

3-[2-[20-methoxy-14-(5-oxopyrrolidine-2-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-2-oxoethyl]quinazolin-4-one
CID 162629391
(5R)-5-[9-[5-(2-chlorophenyl)-2-methylfuran-3-carbonyl]-20-methoxy-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one
CID 162637050
(11S)-11-benzyl-21-methoxy-15-(2-phenylmethoxyacetyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157020196
(12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157011377
1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 162638653
(11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157011410
[20-methoxy-14-(1-phenyltriazole-4-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 162636592
(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
CID 164690258
(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157017326
5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 157015046
(2S,6R)-16-methoxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-10-(oxane-4-carbonyl)-14-oxa-4,7,10-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-8-one
CID 162632246
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55452896

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one (CID 162633780) is (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one is COc1ccc2cc1OCCCN(C(=O)[C@@H]1CCC(=O)N1)CCCCN(C(=O)Cc1csc(-c3ccccc3)n1)CCn1ccnc1-2.
What is the InChIKey of (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one?
The InChIKey is GNKXIFLGAHOHQQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H40N6O5S/c1-45-29-12-10-26-22-30(29)46-21-7-17-41(35(44)28-11-13-31(42)38-28)16-6-5-15-39(19-20-40-18-14-36-33(26)40)32(43)23-27-24-47-34(37-27)25-8-3-2-4-9-25/h2-4,8-10,12,14,18,22,24,28H,5-7,11,13,15-17,19-21,23H2,1H3,(H,38,42)/t28-/m0/s1.
What are the key properties of (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one?
(5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one has a molecular weight of 656.81 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[20-methoxy-9-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 162633780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).