N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C40H53N7O4 — CID 155036060

IUPACN-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N/C(=C/c1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C40H53N7O4/c1-4-36(48)43-34(40(51)46-24-22-45(23-25-46)28-32-12-8-7-9-13-32)26-30-16-18-31(19-17-30)27-41-39(50)37(33-14-10-5-6-11-15-33)44-38(49)35-20-21-42-47(35)29(2)3/h7-9,12-13,16-21,26,29,33,37H,4-6,10-11,14-15,22-25,27-28H2,1-3H3,(H,41,50)(H,43,48)(H,44,49)/b34-26+/t37-/m0/s1
InChIKeyGZXYNIYXUPPAFU-PUJVIONUSA-N
MW695.91 g/mol
LogP5.06
Rot. Bonds13

About N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 155036060) has the molecular formula C40H53N7O4 and a molecular weight of 695.91 g/mol. Its IUPAC name is N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID155036060
Molecular FormulaC40H53N7O4
Molecular Weight695.91 g/mol
Exact Mass695.42
IUPAC NameN-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N/C(=C/c1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C40H53N7O4/c1-4-36(48)43-34(40(51)46-24-22-45(23-25-46)28-32-12-8-7-9-13-32)26-30-16-18-31(19-17-30)27-41-39(50)37(33-14-10-5-6-11-15-33)44-38(49)35-20-21-42-47(35)29(2)3/h7-9,12-13,16-21,26,29,33,37H,4-6,10-11,14-15,22-25,27-28H2,1-3H3,(H,41,50)(H,43,48)(H,44,49)/b34-26+/t37-/m0/s1
InChIKeyGZXYNIYXUPPAFU-PUJVIONUSA-N
XLogP5.06
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 155036060) is N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(=O)N/C(=C/c1ccc(CNC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is GZXYNIYXUPPAFU-PUJVIONUSA-N. The full InChI is InChI=1S/C40H53N7O4/c1-4-36(48)43-34(40(51)46-24-22-45(23-25-46)28-32-12-8-7-9-13-32)26-30-16-18-31(19-17-30)27-41-39(50)37(33-14-10-5-6-11-15-33)44-38(49)35-20-21-42-47(35)29(2)3/h7-9,12-13,16-21,26,29,33,37H,4-6,10-11,14-15,22-25,27-28H2,1-3H3,(H,41,50)(H,43,48)(H,44,49)/b34-26+/t37-/m0/s1.
What are the key properties of N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 695.91 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)prop-1-enyl]phenyl]methylamino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 155036060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).