(4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

C37H47N7O7S — CID 135111557

IUPAC(4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
SMILESCOc1cc(C)ccc1C(=O)N1CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1
InChIInChI=1S/C37H47N7O7S/c1-21(2)31-34(48)39-24(5)36(49)43(6)15-16-44(37(50)26-14-13-22(3)17-29(26)51-7)19-30(45)40-27(18-25-11-9-8-10-12-25)35-41-28(20-52-35)33(47)38-23(4)32(46)42-31/h8-14,17,20-21,23-24,27,31H,15-16,18-19H2,1-7H3,(H,38,47)(H,39,48)(H,40,45)(H,42,46)/t23-,24+,27-,31-/m0/s1
InChIKeyWGFYOBJCFLPMAN-GCTIDIHKSA-N
MW733.89 g/mol
LogP2.24
Rot. Bonds5

About (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

(4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (PubChem CID 135111557) has the molecular formula C37H47N7O7S and a molecular weight of 733.89 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

Molecular Properties

Compound Name(4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
PubChem CID135111557
Molecular FormulaC37H47N7O7S
Molecular Weight733.89 g/mol
Exact Mass733.33
IUPAC Name(4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
SMILESCOc1cc(C)ccc1C(=O)N1CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1
InChIInChI=1S/C37H47N7O7S/c1-21(2)31-34(48)39-24(5)36(49)43(6)15-16-44(37(50)26-14-13-22(3)17-29(26)51-7)19-30(45)40-27(18-25-11-9-8-10-12-25)35-41-28(20-52-35)33(47)38-23(4)32(46)42-31/h8-14,17,20-21,23-24,27,31H,15-16,18-19H2,1-7H3,(H,38,47)(H,39,48)(H,40,45)(H,42,46)/t23-,24+,27-,31-/m0/s1
InChIKeyWGFYOBJCFLPMAN-GCTIDIHKSA-N
XLogP2.24
TPSA179.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.89
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone with MolForge

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Related Compounds

(4S,7S,10R,19S)-19-benzyl-15-[2-(2,5-dimethylphenyl)acetyl]-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135091651
(4S,7S,10R,19S)-19-benzyl-15-(2,5-dimethylfuran-3-carbonyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135115408
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-(3-methylthiophene-2-carbonyl)-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135114333
(4S,7S,10R,19S)-19-benzyl-15-[2-(3-methoxyphenyl)acetyl]-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135091835
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(quinoline-3-carbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135101385
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135103685
(4S,7S,10R,19S)-19-benzyl-15-(4-ethoxybenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135119284
(4S,7S,10R,19S)-19-benzyl-15-[5-(2-chlorophenyl)furan-2-carbonyl]-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135112635
(4S,7S,10R,19S)-19-benzyl-15-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135098905
(4S,7S,10R,19S)-19-benzyl-15-[(2,5-dichlorophenyl)methyl]-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135093670
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[3-(trifluoromethyl)phenyl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135103899
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-15-[(2-oxo-1H-quinolin-3-yl)methyl]-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135114912

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?
The IUPAC name of (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (CID 135111557) is (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.
What is the SMILES notation for (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?
The canonical SMILES for (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is COc1cc(C)ccc1C(=O)N1CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1.
What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?
The InChIKey is WGFYOBJCFLPMAN-GCTIDIHKSA-N. The full InChI is InChI=1S/C37H47N7O7S/c1-21(2)31-34(48)39-24(5)36(49)43(6)15-16-44(37(50)26-14-13-22(3)17-29(26)51-7)19-30(45)40-27(18-25-11-9-8-10-12-25)35-41-28(20-52-35)33(47)38-23(4)32(46)42-31/h8-14,17,20-21,23-24,27,31H,15-16,18-19H2,1-7H3,(H,38,47)(H,39,48)(H,40,45)(H,42,46)/t23-,24+,27-,31-/m0/s1.
What are the key properties of (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?
(4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone has a molecular weight of 733.89 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10R,19S)-19-benzyl-15-(2-methoxy-4-methylbenzoyl)-4,10,12-trimethyl-7-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is sourced from PubChem (CID 135111557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).