(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

C38H46N8O6S — CID 135114912

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2cc3ccccc3[nH]c2=O)CCN(C)C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C38H46N8O6S/c1-22(2)32-36(51)40-24(4)38(52)45(5)15-16-46(19-27-18-26-13-9-10-14-28(26)42-34(27)49)20-31(47)41-29(17-25-11-7-6-8-12-25)37-43-30(21-53-37)35(50)39-23(3)33(48)44-32/h6-14,18,21-24,29,32H,15-17,19-20H2,1-5H3,(H,39,50)(H,40,51)(H,41,47)(H,42,49)(H,44,48)/t23-,24+,29-,32-/m0/s1
InChIKeyKFTJOUPOYZYRFU-GNTMXKPVSA-N
MW742.90 g/mol
LogP2.12
Rot. Bonds5

About (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

(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 (PubChem CID 135114912) has the molecular formula C38H46N8O6S and a molecular weight of 742.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135114912
Molecular FormulaC38H46N8O6S
Molecular Weight742.90 g/mol
Exact Mass742.33
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2cc3ccccc3[nH]c2=O)CCN(C)C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C38H46N8O6S/c1-22(2)32-36(51)40-24(4)38(52)45(5)15-16-46(19-27-18-26-13-9-10-14-28(26)42-34(27)49)20-31(47)41-29(17-25-11-7-6-8-12-25)37-43-30(21-53-37)35(50)39-23(3)33(48)44-32/h6-14,18,21-24,29,32H,15-17,19-20H2,1-5H3,(H,39,50)(H,40,51)(H,41,47)(H,42,49)(H,44,48)/t23-,24+,29-,32-/m0/s1
InChIKeyKFTJOUPOYZYRFU-GNTMXKPVSA-N
XLogP2.12
TPSA185.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.90
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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-15-[(6-chloroquinolin-2-yl)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 135098103
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]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 135112447
(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-(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-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-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-(2,5-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-(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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2cc3ccccc3[nH]c2=O)CCN(C)C(=O)[C@@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is KFTJOUPOYZYRFU-GNTMXKPVSA-N. The full InChI is InChI=1S/C38H46N8O6S/c1-22(2)32-36(51)40-24(4)38(52)45(5)15-16-46(19-27-18-26-13-9-10-14-28(26)42-34(27)49)20-31(47)41-29(17-25-11-7-6-8-12-25)37-43-30(21-53-37)35(50)39-23(3)33(48)44-32/h6-14,18,21-24,29,32H,15-17,19-20H2,1-5H3,(H,39,50)(H,40,51)(H,41,47)(H,42,49)(H,44,48)/t23-,24+,29-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 742.90 g/mol, XLogP of 2.12, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135114912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).