(3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone

C102H143N23O22S3 — CID 164968182

About (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone

(3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone (PubChem CID 164968182) has the molecular formula C102H143N23O22S3 and a molecular weight of 2139.61 g/mol. Its IUPAC name is (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
• PubChem CID: 164968182
• Molecular Formula: C102H143N23O22S3
• Molecular Weight: 2139.61 g/mol
• Exact Mass: 2137.99
• IUPAC Name: (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone
• SMILES: Cc1ccsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCNC(=O)[C@@H](CN)NC(=O)[C@H](C)NC2=O)cc1.Cc1ncsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)C[C@@H](CCCCN)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)CNC(=O)C[C@@H](CCCCN)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/2C34H48N8O7S.C34H47N7O8S/c2*1-19-29(50-18-38-19)21-10-8-20(9-11-21)28-32(48)37-16-26(45)39-22(7-5-6-12-35)13-25(44)36-15-27(46)40-30(34(2,3)4)33(49)42-17-23(43)14-24(42)31(47)41-28;1-18-10-13-50-27(18)21-8-6-20(7-9-21)26-32(47)37-19(2)29(44)38-23(15-35)30(45)36-11-12-49-17-25(43)39-28(34(3,4)5)33(48)41-16-22(42)14-24(41)31(46)40-26/h2*8-11,18,22-24,28,30,43H,5-7,12-17,35H2,1-4H3,(H,36,44)(H,37,48)(H,39,45)(H,40,46)(H,41,47);6-10,13,19,22-24,26,28,42H,11-12,14-17,35H2,1-5H3,(H,36,45)(H,37,47)(H,38,44)(H,39,43)(H,40,46)/t22-,23-,24+,28+,30-;22-,23-,24+,28-,30-;19-,22+,23+,24-,26-,28+/m110/s1
• InChIKey: CTIDMVQRHWOWMH-ZVSWKGNQSA-N
• XLogP: -0.50
• TPSA: 671.19 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2139.61
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?

The IUPAC name of (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone (CID 164968182) is (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone.

What is the SMILES notation for (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?

The canonical SMILES for (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone is Cc1ccsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCNC(=O)[C@@H](CN)NC(=O)[C@H](C)NC2=O)cc1.Cc1ncsc1-c1ccc([C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)C[C@@H](CCCCN)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)CNC(=O)C[C@@H](CCCCN)NC(=O)CNC2=O)cc1.

What is the InChIKey of (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?

The InChIKey is CTIDMVQRHWOWMH-ZVSWKGNQSA-N. The full InChI is InChI=1S/2C34H48N8O7S.C34H47N7O8S/c2*1-19-29(50-18-38-19)21-10-8-20(9-11-21)28-32(48)37-16-26(45)39-22(7-5-6-12-35)13-25(44)36-15-27(46)40-30(34(2,3)4)33(49)42-17-23(43)14-24(42)31(47)41-28;1-18-10-13-50-27(18)21-8-6-20(7-9-21)26-32(47)37-19(2)29(44)38-23(15-35)30(45)36-11-12-49-17-25(43)39-28(34(3,4)5)33(48)41-16-22(42)14-24(41)31(46)40-26/h2*8-11,18,22-24,28,30,43H,5-7,12-17,35H2,1-4H3,(H,36,44)(H,37,48)(H,39,45)(H,40,46)(H,41,47);6-10,13,19,22-24,26,28,42H,11-12,14-17,35H2,1-5H3,(H,36,45)(H,37,47)(H,38,44)(H,39,43)(H,40,46)/t22-,23-,24+,28+,30-;22-,23-,24+,28-,30-;19-,22+,23+,24-,26-,28+/m110/s1.

What are the key properties of (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone?

(3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone has a molecular weight of 2139.61 g/mol, XLogP of -0.50, 15 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,16R,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,10R,16S,19S,21R)-10-(4-aminobutyl)-3-tert-butyl-21-hydroxy-16-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-1,4,7,11,14,17-hexazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone;(3S,12R,15S,18S,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-15-methyl-18-[4-(3-methylthiophen-2-yl)phenyl]-7-oxa-1,4,10,13,16,19-hexazabicyclo[19.3.0]tetracosane-2,5,11,14,17,20-hexone is sourced from PubChem (CID 164968182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).