4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide

C52H58N12O4 — CID 88571159

IUPAC4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(C#Cc3ccc(C#Cc4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCN(C)CC5)c5ccccc5)[nH]4)cc3)[nH]2)c2ccccc2)CC1
InChIInChI=1S/C52H58N12O4/c1-59-27-31-61(32-28-59)51(67)57-45(39-11-5-3-6-12-39)49(65)63-25-9-15-43(63)47-53-35-41(55-47)23-21-37-17-19-38(20-18-37)22-24-42-36-54-48(56-42)44-16-10-26-64(44)50(66)46(40-13-7-4-8-14-40)58-52(68)62-33-29-60(2)30-34-62/h3-8,11-14,17-20,35-36,43-46H,9-10,15-16,25-34H2,1-2H3,(H,53,55)(H,54,56)(H,57,67)(H,58,68)/t43-,44-,45+,46+/m0/s1
InChIKeyBEOUTSJWVSKQMQ-LZCGGXSTSA-N
MW915.12 g/mol
LogP4.66
Rot. Bonds8

About 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide

4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide (PubChem CID 88571159) has the molecular formula C52H58N12O4 and a molecular weight of 915.12 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
PubChem CID88571159
Molecular FormulaC52H58N12O4
Molecular Weight915.12 g/mol
Exact Mass914.47
IUPAC Name4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(C#Cc3ccc(C#Cc4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCN(C)CC5)c5ccccc5)[nH]4)cc3)[nH]2)c2ccccc2)CC1
InChIInChI=1S/C52H58N12O4/c1-59-27-31-61(32-28-59)51(67)57-45(39-11-5-3-6-12-39)49(65)63-25-9-15-43(63)47-53-35-41(55-47)23-21-37-17-19-38(20-18-37)22-24-42-36-54-48(56-42)44-16-10-26-64(44)50(66)46(40-13-7-4-8-14-40)58-52(68)62-33-29-60(2)30-34-62/h3-8,11-14,17-20,35-36,43-46H,9-10,15-16,25-34H2,1-2H3,(H,53,55)(H,54,56)(H,57,67)(H,58,68)/t43-,44-,45+,46+/m0/s1
InChIKeyBEOUTSJWVSKQMQ-LZCGGXSTSA-N
XLogP4.66
TPSA169.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500915.12
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide (CID 88571159) is 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide is CN1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(C#Cc3ccc(C#Cc4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCN(C)CC5)c5ccccc5)[nH]4)cc3)[nH]2)c2ccccc2)CC1.
What is the InChIKey of 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?
The InChIKey is BEOUTSJWVSKQMQ-LZCGGXSTSA-N. The full InChI is InChI=1S/C52H58N12O4/c1-59-27-31-61(32-28-59)51(67)57-45(39-11-5-3-6-12-39)49(65)63-25-9-15-43(63)47-53-35-41(55-47)23-21-37-17-19-38(20-18-37)22-24-42-36-54-48(56-42)44-16-10-26-64(44)50(66)46(40-13-7-4-8-14-40)58-52(68)62-33-29-60(2)30-34-62/h3-8,11-14,17-20,35-36,43-46H,9-10,15-16,25-34H2,1-2H3,(H,53,55)(H,54,56)(H,57,67)(H,58,68)/t43-,44-,45+,46+/m0/s1.
What are the key properties of 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?
4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide has a molecular weight of 915.12 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 88571159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).