N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide

C36H46F2N6O9 — CID 91068463

About N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide

N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide (PubChem CID 91068463) has the molecular formula C36H46F2N6O9 and a molecular weight of 744.79 g/mol. Its IUPAC name is N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide
• PubChem CID: 91068463
• Molecular Formula: C36H46F2N6O9
• Molecular Weight: 744.79 g/mol
• Exact Mass: 744.33
• IUPAC Name: N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide
• SMILES: C=CCCC=CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C36H46F2N6O9/c1-4-5-6-7-12-30(46)40-25(17-22-15-23(37)18-24(38)16-22)31(47)41-26-20-53-36(52)28-11-9-14-44(28)33(49)21(2)39-32(48)29(19-45)42(3)35(51)27-10-8-13-43(27)34(26)50/h4,7,12,15-16,18,21,25-29,45H,1,5-6,8-11,13-14,17,19-20H2,2-3H3,(H,39,48)(H,40,46)(H,41,47)/t21-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: QVRICFGTXUZQKK-XLWWOFJKSA-N
• XLogP: -0.14
• TPSA: 194.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.79
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide?

The IUPAC name of N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide (CID 91068463) is N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide.

What is the SMILES notation for N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide?

The canonical SMILES for N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide is C=CCCC=CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)N(C)C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide?

The InChIKey is QVRICFGTXUZQKK-XLWWOFJKSA-N. The full InChI is InChI=1S/C36H46F2N6O9/c1-4-5-6-7-12-30(46)40-25(17-22-15-23(37)18-24(38)16-22)31(47)41-26-20-53-36(52)28-11-9-14-44(28)33(49)21(2)39-32(48)29(19-45)42(3)35(51)27-10-8-13-43(27)34(26)50/h4,7,12,15-16,18,21,25-29,45H,1,5-6,8-11,13-14,17,19-20H2,2-3H3,(H,39,48)(H,40,46)(H,41,47)/t21-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide?

N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide has a molecular weight of 744.79 g/mol, XLogP of -0.14, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,7S,13S,16S,19S)-16-(hydroxymethyl)-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxopropan-2-yl]hepta-2,6-dienamide is sourced from PubChem (CID 91068463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).