2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide

C34H30F4N4O5 — CID 170975479

About 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide

2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide (PubChem CID 170975479) has the molecular formula C34H30F4N4O5 and a molecular weight of 650.63 g/mol. Its IUPAC name is 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide
• PubChem CID: 170975479
• Molecular Formula: C34H30F4N4O5
• Molecular Weight: 650.63 g/mol
• Exact Mass: 650.22
• IUPAC Name: 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(N)(Cc1ccccc1)C(F)(F)F)CC3
• InChI: InChI=1S/C34H30F4N4O5/c1-3-32(46)21-11-25-28-19(14-42(25)29(43)20(21)15-47-31(32)45)27-23(10-9-18-16(2)22(35)12-24(40-28)26(18)27)41-30(44)33(39,34(36,37)38)13-17-7-5-4-6-8-17/h4-8,11-12,23,46H,3,9-10,13-15,39H2,1-2H3,(H,41,44)/t23-,32-,33?/m0/s1
• InChIKey: AQUTURKLKPGTTL-YLPLXBSUSA-N
• XLogP: 4.13
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide?

The IUPAC name of 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide (CID 170975479) is 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide.

What is the SMILES notation for 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide?

The canonical SMILES for 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(N)(Cc1ccccc1)C(F)(F)F)CC3.

What is the InChIKey of 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide?

The InChIKey is AQUTURKLKPGTTL-YLPLXBSUSA-N. The full InChI is InChI=1S/C34H30F4N4O5/c1-3-32(46)21-11-25-28-19(14-42(25)29(43)20(21)15-47-31(32)45)27-23(10-9-18-16(2)22(35)12-24(40-28)26(18)27)41-30(44)33(39,34(36,37)38)13-17-7-5-4-6-8-17/h4-8,11-12,23,46H,3,9-10,13-15,39H2,1-2H3,(H,41,44)/t23-,32-,33?/m0/s1.

What are the key properties of 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide?

2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide has a molecular weight of 650.63 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-benzyl-N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 170975479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).