[(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-pyridin-2-ylacetate

C43H53F2N7O10 — CID 59753378

IUPAC[(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-pyridin-2-ylacetate
SMILESCCCC/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)Cc2ccccn2)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C43H53F2N7O10/c1-4-5-6-7-15-36(53)48-31(21-27-19-28(44)22-29(45)20-27)38(55)49-32-24-62-43(60)34-14-11-18-52(34)40(57)26(2)47-39(56)35(25-61-37(54)23-30-12-8-9-16-46-30)50(3)42(59)33-13-10-17-51(33)41(32)58/h7-9,12,15-16,19-20,22,26,31-35H,4-6,10-11,13-14,17-18,21,23-25H2,1-3H3,(H,47,56)(H,48,53)(H,49,55)/b15-7+/t26-,31-,32-,33-,34-,35-/m0/s1
InChIKeyXSTHDIAJCZVNQR-DQNVJDQNSA-N
MW865.93 g/mol
LogP1.27
Rot. Bonds13

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-pyridin-2-ylacetate

[(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-pyridin-2-ylacetate (PubChem CID 59753378) has the molecular formula C43H53F2N7O10 and a molecular weight of 865.93 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-pyridin-2-ylacetate.

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-pyridin-2-ylacetate
PubChem CID59753378
Molecular FormulaC43H53F2N7O10
Molecular Weight865.93 g/mol
Exact Mass865.38
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-pyridin-2-ylacetate
SMILESCCCC/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)Cc2ccccn2)N(C)C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C43H53F2N7O10/c1-4-5-6-7-15-36(53)48-31(21-27-19-28(44)22-29(45)20-27)38(55)49-32-24-62-43(60)34-14-11-18-52(34)40(57)26(2)47-39(56)35(25-61-37(54)23-30-12-8-9-16-46-30)50(3)42(59)33-13-10-17-51(33)41(32)58/h7-9,12,15-16,19-20,22,26,31-35H,4-6,10-11,13-14,17-18,21,23-25H2,1-3H3,(H,47,56)(H,48,53)(H,49,55)/b15-7+/t26-,31-,32-,33-,34-,35-/m0/s1
InChIKeyXSTHDIAJCZVNQR-DQNVJDQNSA-N
XLogP1.27
TPSA213.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.93
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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-pyridin-2-ylacetate with MolForge

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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-pyridin-2-ylacetate?
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-pyridin-2-ylacetate (CID 59753378) 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-pyridin-2-ylacetate.
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-pyridin-2-ylacetate?
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-pyridin-2-ylacetate 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)Cc2ccccn2)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-[[(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-pyridin-2-ylacetate?
The InChIKey is XSTHDIAJCZVNQR-DQNVJDQNSA-N. The full InChI is InChI=1S/C43H53F2N7O10/c1-4-5-6-7-15-36(53)48-31(21-27-19-28(44)22-29(45)20-27)38(55)49-32-24-62-43(60)34-14-11-18-52(34)40(57)26(2)47-39(56)35(25-61-37(54)23-30-12-8-9-16-46-30)50(3)42(59)33-13-10-17-51(33)41(32)58/h7-9,12,15-16,19-20,22,26,31-35H,4-6,10-11,13-14,17-18,21,23-25H2,1-3H3,(H,47,56)(H,48,53)(H,49,55)/b15-7+/t26-,31-,32-,33-,34-,35-/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-pyridin-2-ylacetate?
[(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-pyridin-2-ylacetate has a molecular weight of 865.93 g/mol, XLogP of 1.27, 13 rotatable bonds, 3 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-pyridin-2-ylacetate is sourced from PubChem (CID 59753378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).