4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide

C56H68N10O5 — CID 90764269

IUPAC4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC(C(=O)N2CCCC2C(=O)NCc2ccc(-c3ccc(C4=CN=C(C5CCCN5C(=O)C(NC(=O)N5CCN(C)CC5)c5ccccc5)CCC4)cc3)cc2)c2ccccc2)CC1
InChIInChI=1S/C56H68N10O5/c1-61-30-34-63(35-31-61)55(70)59-50(44-12-5-3-6-13-44)53(68)65-28-10-18-48(65)47-17-9-16-46(39-57-47)43-26-24-42(25-27-43)41-22-20-40(21-23-41)38-58-52(67)49-19-11-29-66(49)54(69)51(45-14-7-4-8-15-45)60-56(71)64-36-32-62(2)33-37-64/h3-8,12-15,20-27,39,48-51H,9-11,16-19,28-38H2,1-2H3,(H,58,67)(H,59,70)(H,60,71)
InChIKeyXVEZIVHZBVAPFG-UHFFFAOYSA-N
MW961.22 g/mol
LogP6.31
Rot. Bonds12

About 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide

4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide (PubChem CID 90764269) has the molecular formula C56H68N10O5 and a molecular weight of 961.22 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
PubChem CID90764269
Molecular FormulaC56H68N10O5
Molecular Weight961.22 g/mol
Exact Mass960.54
IUPAC Name4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide
SMILESCN1CCN(C(=O)NC(C(=O)N2CCCC2C(=O)NCc2ccc(-c3ccc(C4=CN=C(C5CCCN5C(=O)C(NC(=O)N5CCN(C)CC5)c5ccccc5)CCC4)cc3)cc2)c2ccccc2)CC1
InChIInChI=1S/C56H68N10O5/c1-61-30-34-63(35-31-61)55(70)59-50(44-12-5-3-6-13-44)53(68)65-28-10-18-48(65)47-17-9-16-46(39-57-47)43-26-24-42(25-27-43)41-22-20-40(21-23-41)38-58-52(67)49-19-11-29-66(49)54(69)51(45-14-7-4-8-15-45)60-56(71)64-36-32-62(2)33-37-64/h3-8,12-15,20-27,39,48-51H,9-11,16-19,28-38H2,1-2H3,(H,58,67)(H,59,70)(H,60,71)
InChIKeyXVEZIVHZBVAPFG-UHFFFAOYSA-N
XLogP6.31
TPSA153.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.22
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-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-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide (CID 90764269) is 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide is CN1CCN(C(=O)NC(C(=O)N2CCCC2C(=O)NCc2ccc(-c3ccc(C4=CN=C(C5CCCN5C(=O)C(NC(=O)N5CCN(C)CC5)c5ccccc5)CCC4)cc3)cc2)c2ccccc2)CC1.
What is the InChIKey of 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?
The InChIKey is XVEZIVHZBVAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68N10O5/c1-61-30-34-63(35-31-61)55(70)59-50(44-12-5-3-6-13-44)53(68)65-28-10-18-48(65)47-17-9-16-46(39-57-47)43-26-24-42(25-27-43)41-22-20-40(21-23-41)38-58-52(67)49-19-11-29-66(49)54(69)51(45-14-7-4-8-15-45)60-56(71)64-36-32-62(2)33-37-64/h3-8,12-15,20-27,39,48-51H,9-11,16-19,28-38H2,1-2H3,(H,58,67)(H,59,70)(H,60,71).
What are the key properties of 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide?
4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide has a molecular weight of 961.22 g/mol, XLogP of 6.31, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[2-[6-[4-[4-[[[1-[2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-4,5-dihydro-3H-azepin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 90764269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).