23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one

C35H37F2N7O4S — CID 164773189

IUPAC23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCC(CCc4ccnc(C(C)C)c4-3)S2(=O)=O)C[C@H]1C
InChIInChI=1S/C35H37F2N7O4S/c1-6-28(45)41-17-21(5)42(18-20(41)4)33-24-16-26(37)31-29-25(36)8-7-9-27(29)43-15-13-23(49(43,47)48)11-10-22-12-14-38-30(19(2)3)32(22)44(34(24)39-31)35(46)40-33/h6-9,12,14,16,19-21,23H,1,10-11,13,15,17-18H2,2-5H3/t20-,21+,23?/m1/s1
InChIKeyRPNDCSGEBKJZQD-VXVSGHKGSA-N
MW689.79 g/mol
LogP4.71
Rot. Bonds3

About 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one

23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one (PubChem CID 164773189) has the molecular formula C35H37F2N7O4S and a molecular weight of 689.79 g/mol. Its IUPAC name is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one.

Molecular Properties

Compound Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one
PubChem CID164773189
Molecular FormulaC35H37F2N7O4S
Molecular Weight689.79 g/mol
Exact Mass689.26
IUPAC Name23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCC(CCc4ccnc(C(C)C)c4-3)S2(=O)=O)C[C@H]1C
InChIInChI=1S/C35H37F2N7O4S/c1-6-28(45)41-17-21(5)42(18-20(41)4)33-24-16-26(37)31-29-25(36)8-7-9-27(29)43-15-13-23(49(43,47)48)11-10-22-12-14-38-30(19(2)3)32(22)44(34(24)39-31)35(46)40-33/h6-9,12,14,16,19-21,23H,1,10-11,13,15,17-18H2,2-5H3/t20-,21+,23?/m1/s1
InChIKeyRPNDCSGEBKJZQD-VXVSGHKGSA-N
XLogP4.71
TPSA121.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.79
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one?
The IUPAC name of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one (CID 164773189) is 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one.
What is the SMILES notation for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one?
The canonical SMILES for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2N2CCC(CCc4ccnc(C(C)C)c4-3)S2(=O)=O)C[C@H]1C.
What is the InChIKey of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one?
The InChIKey is RPNDCSGEBKJZQD-VXVSGHKGSA-N. The full InChI is InChI=1S/C35H37F2N7O4S/c1-6-28(45)41-17-21(5)42(18-20(41)4)33-24-16-26(37)31-29-25(36)8-7-9-27(29)43-15-13-23(49(43,47)48)11-10-22-12-14-38-30(19(2)3)32(22)44(34(24)39-31)35(46)40-33/h6-9,12,14,16,19-21,23H,1,10-11,13,15,17-18H2,2-5H3/t20-,21+,23?/m1/s1.
What are the key properties of 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one?
23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one has a molecular weight of 689.79 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3,26-difluoro-29,29-dioxo-18-propan-2-yl-29λ6-thia-8,17,20,22,27-pentazahexacyclo[18.6.2.18,11.02,7.014,19.024,28]nonacosa-1(26),2(7),3,5,14(19),15,17,22,24,27-decaen-21-one is sourced from PubChem (CID 164773189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).