(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

C37H47N7O7S — CID 135091835

IUPAC(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
SMILESCOc1cccc(CC(=O)N2CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)c1
InChIInChI=1S/C37H47N7O7S/c1-22(2)32-35(49)39-24(4)37(50)43(5)15-16-44(31(46)19-26-13-10-14-27(17-26)51-6)20-30(45)40-28(18-25-11-8-7-9-12-25)36-41-29(21-52-36)34(48)38-23(3)33(47)42-32/h7-14,17,21-24,28,32H,15-16,18-20H2,1-6H3,(H,38,48)(H,39,49)(H,40,45)(H,42,47)/t23-,24+,28-,32-/m0/s1
InChIKeyKFQCZWWZLBJJQM-AURLEMJNSA-N
MW733.89 g/mol
LogP1.86
Rot. Bonds6

About (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

(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 (PubChem CID 135091835) 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-(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.

Molecular Properties

Compound Name(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
PubChem CID135091835
Molecular FormulaC37H47N7O7S
Molecular Weight733.89 g/mol
Exact Mass733.33
IUPAC Name(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
SMILESCOc1cccc(CC(=O)N2CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)c1
InChIInChI=1S/C37H47N7O7S/c1-22(2)32-35(49)39-24(4)37(50)43(5)15-16-44(31(46)19-26-13-10-14-27(17-26)51-6)20-30(45)40-28(18-25-11-8-7-9-12-25)36-41-29(21-52-36)34(48)38-23(3)33(47)42-32/h7-14,17,21-24,28,32H,15-16,18-20H2,1-6H3,(H,38,48)(H,39,49)(H,40,45)(H,42,47)/t23-,24+,28-,32-/m0/s1
InChIKeyKFQCZWWZLBJJQM-AURLEMJNSA-N
XLogP1.86
TPSA179.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.89
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 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-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-(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
(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-(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-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-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-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-(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(CC(=O)N2CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)c1.
What is the InChIKey of (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?
The InChIKey is KFQCZWWZLBJJQM-AURLEMJNSA-N. The full InChI is InChI=1S/C37H47N7O7S/c1-22(2)32-35(49)39-24(4)37(50)43(5)15-16-44(31(46)19-26-13-10-14-27(17-26)51-6)20-30(45)40-28(18-25-11-8-7-9-12-25)36-41-29(21-52-36)34(48)38-23(3)33(47)42-32/h7-14,17,21-24,28,32H,15-16,18-20H2,1-6H3,(H,38,48)(H,39,49)(H,40,45)(H,42,47)/t23-,24+,28-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 733.89 g/mol, XLogP of 1.86, 6 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-(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 is sourced from PubChem (CID 135091835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).