[(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane

C39H54F2IN7O10 — CID 161358495

About [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane

[(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane (PubChem CID 161358495) has the molecular formula C39H54F2IN7O10 and a molecular weight of 945.80 g/mol. Its IUPAC name is [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane.

Molecular Properties

• Compound Name: [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane
• PubChem CID: 161358495
• Molecular Formula: C39H54F2IN7O10
• Molecular Weight: 945.80 g/mol
• Exact Mass: 945.29
• IUPAC Name: [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane
• SMILES: CCCC/C=C/C(=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)CN)N(C)C(=O)[C@@H]2CCCN2C1=O.CI
• InChI: InChI=1S/C38H51F2N7O10.CH3I/c1-4-5-6-7-12-31(48)43-26(17-23-15-24(39)18-25(40)16-23)33(50)44-27-20-57-38(55)29-11-9-14-47(29)35(52)22(2)42-34(51)30(21-56-32(49)19-41)45(3)37(54)28-10-8-13-46(28)36(27)53;1-2/h7,12,15-16,18,22,26-30H,4-6,8-11,13-14,17,19-21,41H2,1-3H3,(H,42,51)(H,43,48)(H,44,50);1H3/b12-7+;/t22-,26-,27-,28-,29-,30-;/m0./s1
• InChIKey: VOVYWJMBZBTVEH-RUFTTYDHSA-N
• XLogP: 0.65
• TPSA: 226.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.80
LogP ≤ 5	0.65
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane?

The IUPAC name of [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane (CID 161358495) is [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane.

What is the SMILES notation for [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane?

The canonical SMILES for [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane is CCCC/C=C/C(=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)CN)N(C)C(=O)[C@@H]2CCCN2C1=O.CI.

What is the InChIKey of [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane?

The InChIKey is VOVYWJMBZBTVEH-RUFTTYDHSA-N. The full InChI is InChI=1S/C38H51F2N7O10.CH3I/c1-4-5-6-7-12-31(48)43-26(17-23-15-24(39)18-25(40)16-23)33(50)44-27-20-57-38(55)29-11-9-14-47(29)35(52)22(2)42-34(51)30(21-56-32(49)19-41)45(3)37(54)28-10-8-13-46(28)36(27)53;1-2/h7,12,15-16,18,22,26-30H,4-6,8-11,13-14,17,19-21,41H2,1-3H3,(H,42,51)(H,43,48)(H,44,50);1H3/b12-7+;/t22-,26-,27-,28-,29-,30-;/m0./s1.

What are the key properties of [(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane?

[(3S,7S,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane has a molecular weight of 945.80 g/mol, XLogP of 0.65, 12 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-[[(E)-hept-2-enoyl]amino]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-aminoacetate;iodomethane is sourced from PubChem (CID 161358495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).