N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide

C55H65ClN10O7S — CID 167005821

About N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide

N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide (PubChem CID 167005821) has the molecular formula C55H65ClN10O7S and a molecular weight of 1045.71 g/mol. Its IUPAC name is N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide.

Molecular Properties

• Compound Name: N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide
• PubChem CID: 167005821
• Molecular Formula: C55H65ClN10O7S
• Molecular Weight: 1045.71 g/mol
• Exact Mass: 1044.44
• IUPAC Name: N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC[C@H]1CCCNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3CCCN3C(=O)C(C(C)(C)C)NC(=O)COCCNC1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C55H65ClN10O7S/c1-32-33(2)74-54-46(32)47(38-20-22-40(56)23-21-38)60-41(49-64-63-34(3)66(49)54)29-44(67)59-30-39-14-10-24-57-51(70)42(28-35-16-18-37(19-17-35)36-12-8-7-9-13-36)61-52(71)43-15-11-26-65(43)53(72)48(55(4,5)6)62-45(68)31-73-27-25-58-50(39)69/h7-9,12-13,16-23,39,41-43,48H,10-11,14-15,24-31H2,1-6H3,(H,57,70)(H,58,69)(H,59,67)(H,61,71)(H,62,68)/t39-,41+,42-,43+,48?/m1/s1
• InChIKey: UDNZBEYSKRNCIW-RKTOPGMDSA-N
• XLogP: 5.88
• TPSA: 218.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide?

The IUPAC name of N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide (CID 167005821) is N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide.

What is the SMILES notation for N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide?

The canonical SMILES for N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC[C@H]1CCCNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3CCCN3C(=O)C(C(C)(C)C)NC(=O)COCCNC1=O)c1nnc(C)n1-2.

What is the InChIKey of N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide?

The InChIKey is UDNZBEYSKRNCIW-RKTOPGMDSA-N. The full InChI is InChI=1S/C55H65ClN10O7S/c1-32-33(2)74-54-46(32)47(38-20-22-40(56)23-21-38)60-41(49-64-63-34(3)66(49)54)29-44(67)59-30-39-14-10-24-57-51(70)42(28-35-16-18-37(19-17-35)36-12-8-7-9-13-36)61-52(71)43-15-11-26-65(43)53(72)48(55(4,5)6)62-45(68)31-73-27-25-58-50(39)69/h7-9,12-13,16-23,39,41-43,48H,10-11,14-15,24-31H2,1-6H3,(H,57,70)(H,58,69)(H,59,67)(H,61,71)(H,62,68)/t39-,41+,42-,43+,48?/m1/s1.

What are the key properties of N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide?

N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide has a molecular weight of 1045.71 g/mol, XLogP of 5.88, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(12R,18R,21S)-3-tert-butyl-2,5,11,17,20-pentaoxo-18-[(4-phenylphenyl)methyl]-7-oxa-1,4,10,16,19-pentazabicyclo[19.3.0]tetracosan-12-yl]methyl]-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]acetamide is sourced from PubChem (CID 167005821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).