4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

C43H45ClN10O4S — CID 155419322

IUPAC4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](C)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cnn(CCN3CCN(Cc4cccc5c4C(=O)N(C(C)CCC(=O)NC=O)C5=O)CC3)c1)c2C
InChIInChI=1S/C43H45ClN10O4S/c1-26(8-15-36(56)47-25-55)53-41(57)34-7-5-6-32(38(34)42(53)58)24-51-18-16-50(17-19-51)20-21-52-23-30(22-48-52)9-14-35-27(2)37-39(31-10-12-33(44)13-11-31)49-28(3)40(46)54(29(4)45)43(37)59-35/h5-7,10-13,22-23,25-26,28,45-46H,8,15-21,24H2,1-4H3,(H,47,55,56)/b45-29+,46-40+/t26?,28-/m0/s1
InChIKeyCUDVMYSDYURXGS-BBZUWMKZSA-N
MW833.42 g/mol
LogP5.18
Rot. Bonds11

About 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (PubChem CID 155419322) has the molecular formula C43H45ClN10O4S and a molecular weight of 833.42 g/mol. Its IUPAC name is 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

Molecular Properties

Compound Name4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
PubChem CID155419322
Molecular FormulaC43H45ClN10O4S
Molecular Weight833.42 g/mol
Exact Mass832.30
IUPAC Name4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
SMILES[H]/N=C(\C)N1/C(=N/[H])[C@H](C)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cnn(CCN3CCN(Cc4cccc5c4C(=O)N(C(C)CCC(=O)NC=O)C5=O)CC3)c1)c2C
InChIInChI=1S/C43H45ClN10O4S/c1-26(8-15-36(56)47-25-55)53-41(57)34-7-5-6-32(38(34)42(53)58)24-51-18-16-50(17-19-51)20-21-52-23-30(22-48-52)9-14-35-27(2)37-39(31-10-12-33(44)13-11-31)49-28(3)40(46)54(29(4)45)43(37)59-35/h5-7,10-13,22-23,25-26,28,45-46H,8,15-21,24H2,1-4H3,(H,47,55,56)/b45-29+,46-40+/t26?,28-/m0/s1
InChIKeyCUDVMYSDYURXGS-BBZUWMKZSA-N
XLogP5.18
TPSA171.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.42
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
The IUPAC name of 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (CID 155419322) is 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.
What is the SMILES notation for 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
The canonical SMILES for 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is [H]/N=C(\C)N1/C(=N/[H])[C@H](C)N=C(c2ccc(Cl)cc2)c2c1sc(C#Cc1cnn(CCN3CCN(Cc4cccc5c4C(=O)N(C(C)CCC(=O)NC=O)C5=O)CC3)c1)c2C.
What is the InChIKey of 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
The InChIKey is CUDVMYSDYURXGS-BBZUWMKZSA-N. The full InChI is InChI=1S/C43H45ClN10O4S/c1-26(8-15-36(56)47-25-55)53-41(57)34-7-5-6-32(38(34)42(53)58)24-51-18-16-50(17-19-51)20-21-52-23-30(22-48-52)9-14-35-27(2)37-39(31-10-12-33(44)13-11-31)49-28(3)40(46)54(29(4)45)43(37)59-35/h5-7,10-13,22-23,25-26,28,45-46H,8,15-21,24H2,1-4H3,(H,47,55,56)/b45-29+,46-40+/t26?,28-/m0/s1.
What are the key properties of 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?
4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide has a molecular weight of 833.42 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[2-[4-[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,6-dimethyl-3H-thieno[2,3-e][1,4]diazepin-7-yl]ethynyl]pyrazol-1-yl]ethyl]piperazin-1-yl]methyl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 155419322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).