(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

C40H56F2N6O8 — CID 59753418

About (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide

(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (PubChem CID 59753418) has the molecular formula C40H56F2N6O8 and a molecular weight of 786.92 g/mol. Its IUPAC name is (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• PubChem CID: 59753418
• Molecular Formula: C40H56F2N6O8
• Molecular Weight: 786.92 g/mol
• Exact Mass: 786.41
• IUPAC Name: (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
• SMILES: CC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCC3CCCCC3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C40H56F2N6O8/c1-5-25-19-33-40(55)56-22-31(38(53)47-15-9-12-32(47)39(54)46(4)24(3)35(50)43-23(2)37(52)48(33)21-25)45-36(51)30(18-27-16-28(41)20-29(42)17-27)44-34(49)14-13-26-10-7-6-8-11-26/h16-17,20,23-26,30-33H,5-15,18-19,21-22H2,1-4H3,(H,43,50)(H,44,49)(H,45,51)/t23-,24-,25+,30-,31-,32-,33-/m0/s1
• InChIKey: XOUIJWHZENNRQX-FTNQTREFSA-N
• XLogP: 2.36
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.92
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The IUPAC name of (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide (CID 59753418) is (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide.

What is the SMILES notation for (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The canonical SMILES for (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is CC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)CCC3CCCCC3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

The InChIKey is XOUIJWHZENNRQX-FTNQTREFSA-N. The full InChI is InChI=1S/C40H56F2N6O8/c1-5-25-19-33-40(55)56-22-31(38(53)47-15-9-12-32(47)39(54)46(4)24(3)35(50)43-23(2)37(52)48(33)21-25)45-36(51)30(18-27-16-28(41)20-29(42)17-27)44-34(49)14-13-26-10-7-6-8-11-26/h16-17,20,23-26,30-33H,5-15,18-19,21-22H2,1-4H3,(H,43,50)(H,44,49)(H,45,51)/t23-,24-,25+,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide?

(2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide has a molecular weight of 786.92 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,7S,9R,13S,16S,19S)-9-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide is sourced from PubChem (CID 59753418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).