[(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate

C39H53F2N7O10 — CID 91385946

About [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate

[(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate (PubChem CID 91385946) has the molecular formula C39H53F2N7O10 and a molecular weight of 817.89 g/mol. Its IUPAC name is [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate
• PubChem CID: 91385946
• Molecular Formula: C39H53F2N7O10
• Molecular Weight: 817.89 g/mol
• Exact Mass: 817.38
• IUPAC Name: [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate
• SMILES: CCCCC=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](COC(=O)CNC)N(C)C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C39H53F2N7O10/c1-5-6-7-8-13-32(49)44-27(18-24-16-25(40)19-26(41)17-24)34(51)45-28-21-58-39(56)30-12-10-15-48(30)36(53)23(2)43-35(52)31(22-57-33(50)20-42-3)46(4)38(55)29-11-9-14-47(29)37(28)54/h8,13,16-17,19,23,27-31,42H,5-7,9-12,14-15,18,20-22H2,1-4H3,(H,43,52)(H,44,49)(H,45,51)/t23-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: ZKBCLFACPAITTN-PUIZYEDGSA-N
• XLogP: -0.14
• TPSA: 212.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.89
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate?

The IUPAC name of [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate (CID 91385946) is [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate.

What is the SMILES notation for [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate?

The canonical SMILES for [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate is CCCCC=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](COC(=O)CNC)N(C)C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate?

The InChIKey is ZKBCLFACPAITTN-PUIZYEDGSA-N. The full InChI is InChI=1S/C39H53F2N7O10/c1-5-6-7-8-13-32(49)44-27(18-24-16-25(40)19-26(41)17-24)34(51)45-28-21-58-39(56)30-12-10-15-48(30)36(53)23(2)43-35(52)31(22-57-33(50)20-42-3)46(4)38(55)29-11-9-14-47(29)37(28)54/h8,13,16-17,19,23,27-31,42H,5-7,9-12,14-15,18,20-22H2,1-4H3,(H,43,52)(H,44,49)(H,45,51)/t23-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate?

[(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate has a molecular weight of 817.89 g/mol, XLogP of -0.14, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hept-2-enoylamino)propanoyl]amino]-13,17-dimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-16-yl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 91385946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).