(3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide

C59H67ClN10O10S2 — CID 164958540

About (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide

(3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide (PubChem CID 164958540) has the molecular formula C59H67ClN10O10S2 and a molecular weight of 1175.83 g/mol. Its IUPAC name is (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
• PubChem CID: 164958540
• Molecular Formula: C59H67ClN10O10S2
• Molecular Weight: 1175.83 g/mol
• Exact Mass: 1174.42
• IUPAC Name: (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide
• SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)NC[C@H]4NC(=O)CNC(=O)[C@@H](c5ccc(-c6sccc6C)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC4=O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
• InChI: InChI=1S/C59H67ClN10O10S2/c1-31-21-22-82-51(31)36-11-9-35(10-12-36)50-57(79)63-27-48(73)65-44(55(77)66-45(53(61)75)29-81-30-49(74)67-52(59(4,5)6)58(80)69-28-41(72)25-47(69)56(78)68-50)26-62-54(76)37-13-7-34(8-14-37)38-15-20-46-42(24-38)43(23-32(2)70(46)33(3)71)64-40-18-16-39(60)17-19-40/h7-22,24,32,41,43-45,47,50,52,64,72H,23,25-30H2,1-6H3,(H2,61,75)(H,62,76)(H,63,79)(H,65,73)(H,66,77)(H,67,74)(H,68,78)/t32-,41+,43+,44+,45+,47-,50+,52+/m0/s1
• InChIKey: BMWPHZMRSUQJLZ-QGSOUHKZSA-N
• XLogP: 4.74
• TPSA: 290.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.83
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

The IUPAC name of (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide (CID 164958540) is (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide.

What is the SMILES notation for (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

The canonical SMILES for (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide is CC(=O)N1c2ccc(-c3ccc(C(=O)NC[C@H]4NC(=O)CNC(=O)[C@@H](c5ccc(-c6sccc6C)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC4=O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C.

What is the InChIKey of (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

The InChIKey is BMWPHZMRSUQJLZ-QGSOUHKZSA-N. The full InChI is InChI=1S/C59H67ClN10O10S2/c1-31-21-22-82-51(31)36-11-9-35(10-12-36)50-57(79)63-27-48(73)65-44(55(77)66-45(53(61)75)29-81-30-49(74)67-52(59(4,5)6)58(80)69-28-41(72)25-47(69)56(78)68-50)26-62-54(76)37-13-7-34(8-14-37)38-15-20-46-42(24-38)43(23-32(2)70(46)33(3)71)64-40-18-16-39(60)17-19-40/h7-22,24,32,41,43-45,47,50,52,64,72H,23,25-30H2,1-6H3,(H2,61,75)(H,62,76)(H,63,79)(H,65,73)(H,66,77)(H,67,74)(H,68,78)/t32-,41+,43+,44+,45+,47-,50+,52+/m0/s1.

What are the key properties of (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide?

(3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide has a molecular weight of 1175.83 g/mol, XLogP of 4.74, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,18R,21S,23R)-12-[[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]methyl]-3-tert-butyl-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,11,14,17,20-hexaoxo-7-thia-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-9-carboxamide is sourced from PubChem (CID 164958540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).