(3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide

C111H130Cl2N24O19S5 — CID 165055075

About (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide

(3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide (PubChem CID 165055075) has the molecular formula C111H130Cl2N24O19S5 and a molecular weight of 2335.65 g/mol. Its IUPAC name is (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide.

Molecular Properties

• Compound Name: (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide
• PubChem CID: 165055075
• Molecular Formula: C111H130Cl2N24O19S5
• Molecular Weight: 2335.65 g/mol
• Exact Mass: 2332.79
• IUPAC Name: (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide
• SMILES: Cc1ccsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(C(C)(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1.Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSCC[C@H](C(N)=O)NC(=O)[C@@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC(=O)CCCC2=O)cc1
• InChI: InChI=1S/C56H66ClN11O9S3.C55H64ClN13O10S2/c1-28-30(3)80-55-45(28)47(33-15-17-36(57)18-16-33)61-40(51-66-65-31(4)68(51)55)23-43(72)59-24-35-21-37(69)9-8-10-42(71)46(32-11-13-34(14-12-32)48-29(2)60-27-79-48)64-53(76)41-22-38(70)25-67(41)54(77)49(56(5,6)7)63-44(73)26-78-20-19-39(50(58)74)62-52(35)75;1-26-18-19-80-46(26)32-10-8-31(9-11-32)45-52(78)60-23-41(73)61-37(22-58-40(72)21-36-48-67-66-29(4)69(48)54-43(27(2)28(3)81-54)44(62-36)30-12-14-33(56)15-13-30)50(76)63-35(16-17-39(57)71)49(75)59-24-42(74)64-47(55(5,6)7)53(79)68-25-34(70)20-38(68)51(77)65-45/h11-18,27,35,38-41,46,49,70H,8-10,19-26H2,1-7H3,(H2,58,74)(H,59,72)(H,62,75)(H,63,73)(H,64,76);8-15,18-19,34-38,45,47,70H,16-17,20-25H2,1-7H3,(H2,57,71)(H,58,72)(H,59,75)(H,60,78)(H,61,73)(H,63,76)(H,64,74)(H,65,77)/t35-,38-,39-,40+,41+,46-,49-;34-,35+,36+,37-,38+,45-,47?/m11/s1
• InChIKey: QGZCJTDGVDRFBH-NHOPQRDSSA-N
• XLogP: 7.68
• TPSA: 620.53 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2335.65
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide?

The IUPAC name of (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide (CID 165055075) is (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide.

What is the SMILES notation for (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide?

The canonical SMILES for (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide is Cc1ccsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(C(C)(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1.Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSCC[C@H](C(N)=O)NC(=O)[C@@H](CNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC(=O)CCCC2=O)cc1.

What is the InChIKey of (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide?

The InChIKey is QGZCJTDGVDRFBH-NHOPQRDSSA-N. The full InChI is InChI=1S/C56H66ClN11O9S3.C55H64ClN13O10S2/c1-28-30(3)80-55-45(28)47(33-15-17-36(57)18-16-33)61-40(51-66-65-31(4)68(51)55)23-43(72)59-24-35-21-37(69)9-8-10-42(71)46(32-11-13-34(14-12-32)48-29(2)60-27-79-48)64-53(76)41-22-38(70)25-67(41)54(77)49(56(5,6)7)63-44(73)26-78-20-19-39(50(58)74)62-52(35)75;1-26-18-19-80-46(26)32-10-8-31(9-11-32)45-52(78)60-23-41(73)61-37(22-58-40(72)21-36-48-67-66-29(4)69(48)54-43(27(2)28(3)81-54)44(62-36)30-12-14-33(56)15-13-30)50(76)63-35(16-17-39(57)71)49(75)59-24-42(74)64-47(55(5,6)7)53(79)68-25-34(70)20-38(68)51(77)65-45/h11-18,27,35,38-41,46,49,70H,8-10,19-26H2,1-7H3,(H2,58,74)(H,59,72)(H,62,75)(H,63,73)(H,64,76);8-15,18-19,34-38,45,47,70H,16-17,20-25H2,1-7H3,(H2,57,71)(H,58,72)(H,59,75)(H,60,78)(H,61,73)(H,63,76)(H,64,74)(H,65,77)/t35-,38-,39-,40+,41+,46-,49-;34-,35+,36+,37-,38+,45-,47?/m11/s1.

What are the key properties of (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide?

(3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide has a molecular weight of 2335.65 g/mol, XLogP of 7.68, 18 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13R,20R,23S,25R)-3-tert-butyl-13-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-25-hydroxy-20-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2,5,12,15,19,22-hexaoxo-7-thia-1,4,11,21-tetrazabicyclo[21.3.0]hexacosane-10-carboxamide;3-[(9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]methyl]-23-hydroxy-18-[4-(3-methylthiophen-2-yl)phenyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-9-yl]propanamide is sourced from PubChem (CID 165055075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).