3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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

C35H48N10O9S — CID 164724370

About 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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

3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 164724370) has the molecular formula C35H48N10O9S and a molecular weight of 784.90 g/mol. Its IUPAC name is 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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: 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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: 164724370
• Molecular Formula: C35H48N10O9S
• Molecular Weight: 784.90 g/mol
• Exact Mass: 784.33
• IUPAC Name: 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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: 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@H](CCC(N)=O)NC(=O)[C@@H](CN)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C35H48N10O9S/c1-17-28(55-16-40-17)19-7-5-18(6-8-19)27-33(53)39-13-25(48)41-22(12-36)31(51)42-21(9-10-24(37)47)30(50)38-14-26(49)43-29(35(2,3)4)34(54)45-15-20(46)11-23(45)32(52)44-27/h5-8,16,20-23,27,29,46H,9-15,36H2,1-4H3,(H2,37,47)(H,38,50)(H,39,53)(H,41,48)(H,42,51)(H,43,49)(H,44,52)/t20-,21+,22-,23+,27-,29-/m1/s1
• InChIKey: BCQROMDLPZKSQR-SNFGQDMZSA-N
• XLogP: -2.79
• TPSA: 297.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.90
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 164724370) is 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 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@H](CCC(N)=O)NC(=O)[C@@H](CN)NC(=O)CNC2=O)cc1.

What is the InChIKey of 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 BCQROMDLPZKSQR-SNFGQDMZSA-N. The full InChI is InChI=1S/C35H48N10O9S/c1-17-28(55-16-40-17)19-7-5-18(6-8-19)27-33(53)39-13-25(48)41-22(12-36)31(51)42-21(9-10-24(37)47)30(50)38-14-26(49)43-29(35(2,3)4)34(54)45-15-20(46)11-23(45)32(52)44-27/h5-8,16,20-23,27,29,46H,9-15,36H2,1-4H3,(H2,37,47)(H,38,50)(H,39,53)(H,41,48)(H,42,51)(H,43,49)(H,44,52)/t20-,21+,22-,23+,27-,29-/m1/s1.

What are the key properties of 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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?

3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 784.90 g/mol, XLogP of -2.79, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,9S,12R,18R,21S,23R)-12-(aminomethyl)-3-tert-butyl-23-hydroxy-18-[4-(4-methyl-1,3-thiazol-5-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 164724370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).