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

C62H74N12O6 — CID 75060327

IUPAC1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-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)C(C)(C)C)C3)cc2)CC1c1cn2c(-c3ccccc3)cccc2n1)C(C)(C)C
InChIInChI=1S/C62H74N12O6/c1-37(63-9)55(75)69-53(61(3,4)5)59(79)73-33-43(31-49(73)45-35-71-47(23-17-25-51(71)67-45)39-19-13-11-14-20-39)65-57(77)41-27-29-42(30-28-41)58(78)66-44-32-50(74(34-44)60(80)54(62(6,7)8)70-56(76)38(2)64-10)46-36-72-48(24-18-26-52(72)68-46)40-21-15-12-16-22-40/h11-30,35-38,43-44,49-50,53-54,63-64H,31-34H2,1-10H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)
InChIKeyRWZYYXNCFKMHPW-UHFFFAOYSA-N
MW1083.35 g/mol
LogP6.74
Rot. Bonds16

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

1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 75060327) has the molecular formula C62H74N12O6 and a molecular weight of 1083.35 g/mol. Its IUPAC name is 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-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-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID75060327
Molecular FormulaC62H74N12O6
Molecular Weight1083.35 g/mol
Exact Mass1082.59
IUPAC Name1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-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)C(C)(C)C)C3)cc2)CC1c1cn2c(-c3ccccc3)cccc2n1)C(C)(C)C
InChIInChI=1S/C62H74N12O6/c1-37(63-9)55(75)69-53(61(3,4)5)59(79)73-33-43(31-49(73)45-35-71-47(23-17-25-51(71)67-45)39-19-13-11-14-20-39)65-57(77)41-27-29-42(30-28-41)58(78)66-44-32-50(74(34-44)60(80)54(62(6,7)8)70-56(76)38(2)64-10)46-36-72-48(24-18-26-52(72)68-46)40-21-15-12-16-22-40/h11-30,35-38,43-44,49-50,53-54,63-64H,31-34H2,1-10H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76)
InChIKeyRWZYYXNCFKMHPW-UHFFFAOYSA-N
XLogP6.74
TPSA215.68 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.35
LogP ≤ 56.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-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-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 75060327) is 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-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-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-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-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-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)C(C)(C)C)C3)cc2)CC1c1cn2c(-c3ccccc3)cccc2n1)C(C)(C)C.
What is the InChIKey of 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is RWZYYXNCFKMHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74N12O6/c1-37(63-9)55(75)69-53(61(3,4)5)59(79)73-33-43(31-49(73)45-35-71-47(23-17-25-51(71)67-45)39-19-13-11-14-20-39)65-57(77)41-27-29-42(30-28-41)58(78)66-44-32-50(74(34-44)60(80)54(62(6,7)8)70-56(76)38(2)64-10)46-36-72-48(24-18-26-52(72)68-46)40-21-15-12-16-22-40/h11-30,35-38,43-44,49-50,53-54,63-64H,31-34H2,1-10H3,(H,65,77)(H,66,78)(H,69,75)(H,70,76).
What are the key properties of 1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1083.35 g/mol, XLogP of 6.74, 16 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-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 75060327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).