(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

C38H44N8O6S — CID 135101385

IUPAC(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
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cnc3ccccc3c2)CCN(C)C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C38H44N8O6S/c1-22(2)32-35(50)41-24(4)37(51)45(5)15-16-46(38(52)27-18-26-13-9-10-14-28(26)39-19-27)20-31(47)42-29(17-25-11-7-6-8-12-25)36-43-30(21-53-36)34(49)40-23(3)33(48)44-32/h6-14,18-19,21-24,29,32H,15-17,20H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(H,44,48)/t23-,24+,29-,32-/m0/s1
InChIKeyBZAUTFRZLRKAFP-GNTMXKPVSA-N
MW740.89 g/mol
LogP2.47
Rot. Bonds4

About (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

(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 (PubChem CID 135101385) has the molecular formula C38H44N8O6S and a molecular weight of 740.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135101385
Molecular FormulaC38H44N8O6S
Molecular Weight740.89 g/mol
Exact Mass740.31
IUPAC Name(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
SMILESCC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cnc3ccccc3c2)CCN(C)C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C38H44N8O6S/c1-22(2)32-35(50)41-24(4)37(51)45(5)15-16-46(38(52)27-18-26-13-9-10-14-28(26)39-19-27)20-31(47)42-29(17-25-11-7-6-8-12-25)36-43-30(21-53-36)34(49)40-23(3)33(48)44-32/h6-14,18-19,21-24,29,32H,15-17,20H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(H,44,48)/t23-,24+,29-,32-/m0/s1
InChIKeyBZAUTFRZLRKAFP-GNTMXKPVSA-N
XLogP2.47
TPSA182.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.89
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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-(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-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-[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-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-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-[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-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-[(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-[[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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cnc3ccccc3c2)CCN(C)C(=O)[C@@H](C)NC1=O.
What is the InChIKey of (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?
The InChIKey is BZAUTFRZLRKAFP-GNTMXKPVSA-N. The full InChI is InChI=1S/C38H44N8O6S/c1-22(2)32-35(50)41-24(4)37(51)45(5)15-16-46(38(52)27-18-26-13-9-10-14-28(26)39-19-27)20-31(47)42-29(17-25-11-7-6-8-12-25)36-43-30(21-53-36)34(49)40-23(3)33(48)44-32/h6-14,18-19,21-24,29,32H,15-17,20H2,1-5H3,(H,40,49)(H,41,50)(H,42,47)(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-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?
(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 has a molecular weight of 740.89 g/mol, XLogP of 2.47, 4 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-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 is sourced from PubChem (CID 135101385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).