(3S,9S,12R,18R,21S,23R)-12-amino-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

C33H44N8O8S2 — CID 164974425

About (3S,9S,12R,18R,21S,23R)-12-amino-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-amino-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 164974425) has the molecular formula C33H44N8O8S2 and a molecular weight of 744.90 g/mol. Its IUPAC name is (3S,9S,12R,18R,21S,23R)-12-amino-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-amino-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: 164974425
• Molecular Formula: C33H44N8O8S2
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.27
• IUPAC Name: (3S,9S,12R,18R,21S,23R)-12-amino-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: Cc1ccsc1-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](N)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C33H44N8O8S2/c1-16-9-10-51-25(16)18-7-5-17(6-8-18)24-30(47)36-12-22(43)39-27(34)31(48)37-20(28(35)45)14-50-15-23(44)38-26(33(2,3)4)32(49)41-13-19(42)11-21(41)29(46)40-24/h5-10,19-21,24,26-27,42H,11-15,34H2,1-4H3,(H2,35,45)(H,36,47)(H,37,48)(H,38,44)(H,39,43)(H,40,46)/t19-,20-,21+,24-,26-,27-/m1/s1
• InChIKey: MUCUVHLUOCLPIO-BGFDQAIXSA-N
• XLogP: -1.39
• TPSA: 255.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,18R,21S,23R)-12-amino-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-amino-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 164974425) is (3S,9S,12R,18R,21S,23R)-12-amino-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-amino-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-amino-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 Cc1ccsc1-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](N)NC(=O)CNC2=O)cc1.

What is the InChIKey of (3S,9S,12R,18R,21S,23R)-12-amino-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 MUCUVHLUOCLPIO-BGFDQAIXSA-N. The full InChI is InChI=1S/C33H44N8O8S2/c1-16-9-10-51-25(16)18-7-5-17(6-8-18)24-30(47)36-12-22(43)39-27(34)31(48)37-20(28(35)45)14-50-15-23(44)38-26(33(2,3)4)32(49)41-13-19(42)11-21(41)29(46)40-24/h5-10,19-21,24,26-27,42H,11-15,34H2,1-4H3,(H2,35,45)(H,36,47)(H,37,48)(H,38,44)(H,39,43)(H,40,46)/t19-,20-,21+,24-,26-,27-/m1/s1.

What are the key properties of (3S,9S,12R,18R,21S,23R)-12-amino-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-amino-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 744.90 g/mol, XLogP of -1.39, 3 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,18R,21S,23R)-12-amino-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 164974425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).