17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione

C31H48F2N8O3S — CID 174007670

IUPAC17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NC(=O)CCSC2NCNC(C(C)C)C23)[C@@H]2CC21
InChIInChI=1S/C31H48F2N8O3S/c1-4-23(43)39-9-10-40(21-13-20(21)39)28-16-12-18(33)26-24-17(32)6-5-7-19(24)36-22(42)8-11-45-30-27(25(15(2)3)34-14-35-30)41(29(16)37-26)31(44)38-28/h4,15-21,24-30,34-35,37H,1,5-14H2,2-3H3,(H,36,42)(H,38,44)/t16?,17?,18?,19?,20?,21-,24?,25?,26?,27?,28?,29?,30?/m1/s1
InChIKeyGSLRPVYBJGZUNQ-SYQAWSLLSA-N
MW650.84 g/mol
LogP1.08
Rot. Bonds3

About 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione

17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione (PubChem CID 174007670) has the molecular formula C31H48F2N8O3S and a molecular weight of 650.84 g/mol. Its IUPAC name is 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione.

Molecular Properties

Compound Name17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione
PubChem CID174007670
Molecular FormulaC31H48F2N8O3S
Molecular Weight650.84 g/mol
Exact Mass650.35
IUPAC Name17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NC(=O)CCSC2NCNC(C(C)C)C23)[C@@H]2CC21
InChIInChI=1S/C31H48F2N8O3S/c1-4-23(43)39-9-10-40(21-13-20(21)39)28-16-12-18(33)26-24-17(32)6-5-7-19(24)36-22(42)8-11-45-30-27(25(15(2)3)34-14-35-30)41(29(16)37-26)31(44)38-28/h4,15-21,24-30,34-35,37H,1,5-14H2,2-3H3,(H,36,42)(H,38,44)/t16?,17?,18?,19?,20?,21-,24?,25?,26?,27?,28?,29?,30?/m1/s1
InChIKeyGSLRPVYBJGZUNQ-SYQAWSLLSA-N
XLogP1.08
TPSA121.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.84
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione?
The IUPAC name of 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione (CID 174007670) is 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione.
What is the SMILES notation for 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione?
The canonical SMILES for 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(F)CC42)C2C(F)CCCC2NC(=O)CCSC2NCNC(C(C)C)C23)[C@@H]2CC21.
What is the InChIKey of 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione?
The InChIKey is GSLRPVYBJGZUNQ-SYQAWSLLSA-N. The full InChI is InChI=1S/C31H48F2N8O3S/c1-4-23(43)39-9-10-40(21-13-20(21)39)28-16-12-18(33)26-24-17(32)6-5-7-19(24)36-22(42)8-11-45-30-27(25(15(2)3)34-14-35-30)41(29(16)37-26)31(44)38-28/h4,15-21,24-30,34-35,37H,1,5-14H2,2-3H3,(H,36,42)(H,38,44)/t16?,17?,18?,19?,20?,21-,24?,25?,26?,27?,28?,29?,30?/m1/s1.
What are the key properties of 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione?
17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione has a molecular weight of 650.84 g/mol, XLogP of 1.08, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-difluoro-3-propan-2-yl-23-[(1R)-5-prop-2-enoyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-8-thia-1,4,6,12,24,27-hexazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione is sourced from PubChem (CID 174007670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).