20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione

C32H51ClFN7O3S — CID 165041457

IUPAC20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(Cl)CC42)C2C(F)CCCC2NC(=O)CCSC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H51ClFN7O3S/c1-5-25(43)39-12-13-40(18(4)16-39)30-19-15-20(33)28-26-21(34)7-6-8-22(26)36-24(42)10-14-45-23-9-11-35-27(17(2)3)29(23)41(31(19)37-28)32(44)38-30/h5,17-23,26-31,35,37H,1,6-16H2,2-4H3,(H,36,42)(H,38,44)/t18-,19?,20?,21?,22?,23?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyYFROTKDTVDXJEX-BNAUYUMLSA-N
MW668.32 g/mol
LogP2.48
Rot. Bonds3

About 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione

20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione (PubChem CID 165041457) has the molecular formula C32H51ClFN7O3S and a molecular weight of 668.32 g/mol. Its IUPAC name is 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione.

Molecular Properties

Compound Name20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione
PubChem CID165041457
Molecular FormulaC32H51ClFN7O3S
Molecular Weight668.32 g/mol
Exact Mass667.34
IUPAC Name20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione
SMILESC=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(Cl)CC42)C2C(F)CCCC2NC(=O)CCSC2CCNC(C(C)C)C23)[C@@H](C)C1
InChIInChI=1S/C32H51ClFN7O3S/c1-5-25(43)39-12-13-40(18(4)16-39)30-19-15-20(33)28-26-21(34)7-6-8-22(26)36-24(42)10-14-45-23-9-11-35-27(17(2)3)29(23)41(31(19)37-28)32(44)38-30/h5,17-23,26-31,35,37H,1,6-16H2,2-4H3,(H,36,42)(H,38,44)/t18-,19?,20?,21?,22?,23?,26?,27?,28?,29?,30?,31?/m0/s1
InChIKeyYFROTKDTVDXJEX-BNAUYUMLSA-N
XLogP2.48
TPSA109.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.32
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione?
The IUPAC name of 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione (CID 165041457) is 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione.
What is the SMILES notation for 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione?
The canonical SMILES for 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione is C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(Cl)CC42)C2C(F)CCCC2NC(=O)CCSC2CCNC(C(C)C)C23)[C@@H](C)C1.
What is the InChIKey of 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione?
The InChIKey is YFROTKDTVDXJEX-BNAUYUMLSA-N. The full InChI is InChI=1S/C32H51ClFN7O3S/c1-5-25(43)39-12-13-40(18(4)16-39)30-19-15-20(33)28-26-21(34)7-6-8-22(26)36-24(42)10-14-45-23-9-11-35-27(17(2)3)29(23)41(31(19)37-28)32(44)38-30/h5,17-23,26-31,35,37H,1,6-16H2,2-4H3,(H,36,42)(H,38,44)/t18-,19?,20?,21?,22?,23?,26?,27?,28?,29?,30?,31?/m0/s1.
What are the key properties of 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione?
20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione has a molecular weight of 668.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-chloro-17-fluoro-23-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-8-thia-1,4,12,24,27-pentazapentacyclo[17.6.2.02,7.013,18.022,26]heptacosane-11,25-dione is sourced from PubChem (CID 165041457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).