1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C66H78N12O6 — CID 75060326

IUPAC1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4cn5c(-c6ccccc6)cccc5n4)N(C(=O)C(NC(=O)C(C)NC)C4CCCCC4)C3)cc2)CC1c1cn2c(-c3ccccc3)cccc2n1)C1CCCCC1
InChIInChI=1S/C66H78N12O6/c1-41(67-3)61(79)73-59(45-23-13-7-14-24-45)65(83)77-37-49(35-55(77)51-39-75-53(27-17-29-57(75)71-51)43-19-9-5-10-20-43)69-63(81)47-31-33-48(34-32-47)64(82)70-50-36-56(52-40-76-54(28-18-30-58(76)72-52)44-21-11-6-12-22-44)78(38-50)66(84)60(46-25-15-8-16-26-46)74-62(80)42(2)68-4/h5-6,9-12,17-22,27-34,39-42,45-46,49-50,55-56,59-60,67-68H,7-8,13-16,23-26,35-38H2,1-4H3,(H,69,81)(H,70,82)(H,73,79)(H,74,80)
InChIKeyUPDLFCYTHAGTQJ-UHFFFAOYSA-N
MW1135.43 g/mol
LogP7.81
Rot. Bonds18

About 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 75060326) has the molecular formula C66H78N12O6 and a molecular weight of 1135.43 g/mol. Its IUPAC name is 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID75060326
Molecular FormulaC66H78N12O6
Molecular Weight1135.43 g/mol
Exact Mass1134.62
IUPAC Name1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4cn5c(-c6ccccc6)cccc5n4)N(C(=O)C(NC(=O)C(C)NC)C4CCCCC4)C3)cc2)CC1c1cn2c(-c3ccccc3)cccc2n1)C1CCCCC1
InChIInChI=1S/C66H78N12O6/c1-41(67-3)61(79)73-59(45-23-13-7-14-24-45)65(83)77-37-49(35-55(77)51-39-75-53(27-17-29-57(75)71-51)43-19-9-5-10-20-43)69-63(81)47-31-33-48(34-32-47)64(82)70-50-36-56(52-40-76-54(28-18-30-58(76)72-52)44-21-11-6-12-22-44)78(38-50)66(84)60(46-25-15-8-16-26-46)74-62(80)42(2)68-4/h5-6,9-12,17-22,27-34,39-42,45-46,49-50,55-56,59-60,67-68H,7-8,13-16,23-26,35-38H2,1-4H3,(H,69,81)(H,70,82)(H,73,79)(H,74,80)
InChIKeyUPDLFCYTHAGTQJ-UHFFFAOYSA-N
XLogP7.81
TPSA215.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.43
LogP ≤ 57.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

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CID 49773238
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
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methyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
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CID 67145956

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 75060326) is 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4cn5c(-c6ccccc6)cccc5n4)N(C(=O)C(NC(=O)C(C)NC)C4CCCCC4)C3)cc2)CC1c1cn2c(-c3ccccc3)cccc2n1)C1CCCCC1.
What is the InChIKey of 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is UPDLFCYTHAGTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N12O6/c1-41(67-3)61(79)73-59(45-23-13-7-14-24-45)65(83)77-37-49(35-55(77)51-39-75-53(27-17-29-57(75)71-51)43-19-9-5-10-20-43)69-63(81)47-31-33-48(34-32-47)64(82)70-50-36-56(52-40-76-54(28-18-30-58(76)72-52)44-21-11-6-12-22-44)78(38-50)66(84)60(46-25-15-8-16-26-46)74-62(80)42(2)68-4/h5-6,9-12,17-22,27-34,39-42,45-46,49-50,55-56,59-60,67-68H,7-8,13-16,23-26,35-38H2,1-4H3,(H,69,81)(H,70,82)(H,73,79)(H,74,80).
What are the key properties of 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1135.43 g/mol, XLogP of 7.81, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 75060326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).