N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide

C47H57F3N12O12S — CID 3071397

About N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide

N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide (PubChem CID 3071397) has the molecular formula C47H57F3N12O12S and a molecular weight of 1071.11 g/mol. Its IUPAC name is N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide
• PubChem CID: 3071397
• Molecular Formula: C47H57F3N12O12S
• Molecular Weight: 1071.11 g/mol
• Exact Mass: 1070.39
• IUPAC Name: N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide
• SMILES: CC1NC(=O)C(CC(C)(O)CNC(=O)CCC(=O)Nc2ccc(C3(C(F)(F)F)N=N3)cc2)NC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)C(C(C)O)NC1=O)C(=O)N1CC(O)CC1C(=O)NC(C)C(=O)N2
• InChI: InChI=1S/C47H57F3N12O12S/c1-21-37(67)55-30-16-28-27-7-5-6-8-29(27)58-43(28)75-19-32(44(73)62-18-26(64)15-33(62)41(71)53-21)57-42(72)36(23(3)63)59-38(68)22(2)52-40(70)31(56-39(30)69)17-45(4,74)20-51-34(65)13-14-35(66)54-25-11-9-24(10-12-25)46(60-61-46)47(48,49)50/h5-12,21-23,26,30-33,36,58,63-64,74H,13-20H2,1-4H3,(H,51,65)(H,52,70)(H,53,71)(H,54,66)(H,55,67)(H,56,69)(H,57,72)(H,59,68)
• InChIKey: CDKRLLOAOHGYMV-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 354.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.11
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide?

The IUPAC name of N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide (CID 3071397) is N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide.

What is the SMILES notation for N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide?

The canonical SMILES for N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide is CC1NC(=O)C(CC(C)(O)CNC(=O)CCC(=O)Nc2ccc(C3(C(F)(F)F)N=N3)cc2)NC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)C(C(C)O)NC1=O)C(=O)N1CC(O)CC1C(=O)NC(C)C(=O)N2.

What is the InChIKey of N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide?

The InChIKey is CDKRLLOAOHGYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57F3N12O12S/c1-21-37(67)55-30-16-28-27-7-5-6-8-29(27)58-43(28)75-19-32(44(73)62-18-26(64)15-33(62)41(71)53-21)57-42(72)36(23(3)63)59-38(68)22(2)52-40(70)31(56-39(30)69)17-45(4,74)20-51-34(65)13-14-35(66)54-25-11-9-24(10-12-25)46(60-61-46)47(48,49)50/h5-12,21-23,26,30-33,36,58,63-64,74H,13-20H2,1-4H3,(H,51,65)(H,52,70)(H,53,71)(H,54,66)(H,55,67)(H,56,69)(H,57,72)(H,59,68).

What are the key properties of N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide?

N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide has a molecular weight of 1071.11 g/mol, XLogP of -1.02, 10 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]-N'-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]butanediamide is sourced from PubChem (CID 3071397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).