(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

C50H58N8O4 — CID 73347507

IUPAC(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCN1CCN(C(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(c4ccccc4)N4CCN(C)CC4)cc3)cc2)c2ccccc2)CC1
InChIInChI=1S/C50H58N8O4/c1-53-29-33-55(34-30-53)45(39-11-5-3-6-12-39)49(61)57-27-9-15-43(57)47(59)51-41-23-19-37(20-24-41)17-18-38-21-25-42(26-22-38)52-48(60)44-16-10-28-58(44)50(62)46(40-13-7-4-8-14-40)56-35-31-54(2)32-36-56/h3-8,11-14,19-26,43-46H,9-10,15-16,27-36H2,1-2H3,(H,51,59)(H,52,60)/t43-,44-,45?,46?/m0/s1
InChIKeyBJLCMIBTVMSPAN-CCJNPDPQSA-N
MW835.07 g/mol
LogP4.92
Rot. Bonds10

About (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 73347507) has the molecular formula C50H58N8O4 and a molecular weight of 835.07 g/mol. Its IUPAC name is (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID73347507
Molecular FormulaC50H58N8O4
Molecular Weight835.07 g/mol
Exact Mass834.46
IUPAC Name(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCN1CCN(C(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(c4ccccc4)N4CCN(C)CC4)cc3)cc2)c2ccccc2)CC1
InChIInChI=1S/C50H58N8O4/c1-53-29-33-55(34-30-53)45(39-11-5-3-6-12-39)49(61)57-27-9-15-43(57)47(59)51-41-23-19-37(20-24-41)17-18-38-21-25-42(26-22-38)52-48(60)44-16-10-28-58(44)50(62)46(40-13-7-4-8-14-40)56-35-31-54(2)32-36-56/h3-8,11-14,19-26,43-46H,9-10,15-16,27-36H2,1-2H3,(H,51,59)(H,52,60)/t43-,44-,45?,46?/m0/s1
InChIKeyBJLCMIBTVMSPAN-CCJNPDPQSA-N
XLogP4.92
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500835.07
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (CID 73347507) is (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is CN1CCN(C(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(c4ccccc4)N4CCN(C)CC4)cc3)cc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is BJLCMIBTVMSPAN-CCJNPDPQSA-N. The full InChI is InChI=1S/C50H58N8O4/c1-53-29-33-55(34-30-53)45(39-11-5-3-6-12-39)49(61)57-27-9-15-43(57)47(59)51-41-23-19-37(20-24-41)17-18-38-21-25-42(26-22-38)52-48(60)44-16-10-28-58(44)50(62)46(40-13-7-4-8-14-40)56-35-31-54(2)32-36-56/h3-8,11-14,19-26,43-46H,9-10,15-16,27-36H2,1-2H3,(H,51,59)(H,52,60)/t43-,44-,45?,46?/m0/s1.
What are the key properties of (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 835.07 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73347507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).