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

C60H75ClN14O13S3 — CID 164724399

About (3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 164724399) has the molecular formula C60H75ClN14O13S3 and a molecular weight of 1332.00 g/mol. Its IUPAC name is (3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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: 164724399
• Molecular Formula: C60H75ClN14O13S3
• Molecular Weight: 1332.00 g/mol
• Exact Mass: 1330.45
• IUPAC Name: (3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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: Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](CNC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C60H75ClN14O13S3/c1-31-33(3)91-59-48(31)49(35-12-14-38(61)15-13-35)68-40(54-73-72-34(4)75(54)59)23-44(77)63-16-17-86-18-19-87-20-21-88-27-46(79)64-24-41-55(82)69-42(53(62)81)28-89-29-47(80)70-52(60(5,6)7)58(85)74-26-39(76)22-43(74)56(83)71-50(57(84)65-25-45(78)67-41)36-8-10-37(11-9-36)51-32(2)66-30-90-51/h8-15,30,39-43,50,52,76H,16-29H2,1-7H3,(H2,62,81)(H,63,77)(H,64,79)(H,65,84)(H,67,78)(H,69,82)(H,70,80)(H,71,83)/t39-,40+,41-,42-,43+,50-,52-/m1/s1
• InChIKey: POGMIBZAHMDWAY-VAATYOCUSA-N
• XLogP: 1.57
• TPSA: 370.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.00
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 164724399) is (3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 Cc1ncsc1-c1ccc([C@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](CNC(=O)COCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)NC(=O)CNC2=O)cc1.

What is the InChIKey of (3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 POGMIBZAHMDWAY-VAATYOCUSA-N. The full InChI is InChI=1S/C60H75ClN14O13S3/c1-31-33(3)91-59-48(31)49(35-12-14-38(61)15-13-35)68-40(54-73-72-34(4)75(54)59)23-44(77)63-16-17-86-18-19-87-20-21-88-27-46(79)64-24-41-55(82)69-42(53(62)81)28-89-29-47(80)70-52(60(5,6)7)58(85)74-26-39(76)22-43(74)56(83)71-50(57(84)65-25-45(78)67-41)36-8-10-37(11-9-36)51-32(2)66-30-90-51/h8-15,30,39-43,50,52,76H,16-29H2,1-7H3,(H2,62,81)(H,63,77)(H,64,79)(H,65,84)(H,67,78)(H,69,82)(H,70,80)(H,71,83)/t39-,40+,41-,42-,43+,50-,52-/m1/s1.

What are the key properties of (3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 1332.00 g/mol, XLogP of 1.57, 19 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,18R,21S,23R)-3-tert-butyl-12-[[[2-[2-[2-[2-[[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]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 164724399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).