1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C64H74N12O8 — CID 44633378

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4cn5c(-c6ccccc6)cccc5n4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCOCC4)C3)cc2)C[C@H]1c1cn2c(-c3ccccc3)cccc2n1)C1CCOCC1
InChIInChI=1S/C64H74N12O8/c1-39(65-3)59(77)71-57(43-25-29-83-30-26-43)63(81)75-35-47(33-53(75)49-37-73-51(17-11-19-55(73)69-49)41-13-7-5-8-14-41)67-61(79)45-21-23-46(24-22-45)62(80)68-48-34-54(50-38-74-52(18-12-20-56(74)70-50)42-15-9-6-10-16-42)76(36-48)64(82)58(44-27-31-84-32-28-44)72-60(78)40(2)66-4/h5-24,37-40,43-44,47-48,53-54,57-58,65-66H,25-36H2,1-4H3,(H,67,79)(H,68,80)(H,71,77)(H,72,78)/t39-,40-,47-,48-,53-,54-,57-,58-/m0/s1
InChIKeyLLSWNHUWJCLLCP-QTJRFDIBSA-N
MW1139.37 g/mol
LogP5.50
Rot. Bonds18

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44633378) has the molecular formula C64H74N12O8 and a molecular weight of 1139.37 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44633378
Molecular FormulaC64H74N12O8
Molecular Weight1139.37 g/mol
Exact Mass1138.58
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4cn5c(-c6ccccc6)cccc5n4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCOCC4)C3)cc2)C[C@H]1c1cn2c(-c3ccccc3)cccc2n1)C1CCOCC1
InChIInChI=1S/C64H74N12O8/c1-39(65-3)59(77)71-57(43-25-29-83-30-26-43)63(81)75-35-47(33-53(75)49-37-73-51(17-11-19-55(73)69-49)41-13-7-5-8-14-41)67-61(79)45-21-23-46(24-22-45)62(80)68-48-34-54(50-38-74-52(18-12-20-56(74)70-50)42-15-9-6-10-16-42)76(36-48)64(82)58(44-27-31-84-32-28-44)72-60(78)40(2)66-4/h5-24,37-40,43-44,47-48,53-54,57-58,65-66H,25-36H2,1-4H3,(H,67,79)(H,68,80)(H,71,77)(H,72,78)/t39-,40-,47-,48-,53-,54-,57-,58-/m0/s1
InChIKeyLLSWNHUWJCLLCP-QTJRFDIBSA-N
XLogP5.50
TPSA234.14 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001139.37
LogP ≤ 55.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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

(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768631
N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenylimidazo[1,2-a]pyrazin-3-yl]benzamide
CID 118732118
methyl N-[(2S)-1-[(2S)-2-[1-benzoyl-5-[4-[4-[3-benzoyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122184801
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122184803
N,N-dimethyl-7-(oxan-3-yl)-2-[[5-(2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-1'-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67377321
4-imidazo[1,2-a]pyridin-2-yl-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 44350984
US9718828, Example, 148
CID 71222978
US9718828, Example, 30
CID 71223239
US9718828, Example, 147
CID 71223367
US9758524, Example 77
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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44633378) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)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[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4cn5c(-c6ccccc6)cccc5n4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCOCC4)C3)cc2)C[C@H]1c1cn2c(-c3ccccc3)cccc2n1)C1CCOCC1.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is LLSWNHUWJCLLCP-QTJRFDIBSA-N. The full InChI is InChI=1S/C64H74N12O8/c1-39(65-3)59(77)71-57(43-25-29-83-30-26-43)63(81)75-35-47(33-53(75)49-37-73-51(17-11-19-55(73)69-49)41-13-7-5-8-14-41)67-61(79)45-21-23-46(24-22-45)62(80)68-48-34-54(50-38-74-52(18-12-20-56(74)70-50)42-15-9-6-10-16-42)76(36-48)64(82)58(44-27-31-84-32-28-44)72-60(78)40(2)66-4/h5-24,37-40,43-44,47-48,53-54,57-58,65-66H,25-36H2,1-4H3,(H,67,79)(H,68,80)(H,71,77)(H,72,78)/t39-,40-,47-,48-,53-,54-,57-,58-/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1139.37 g/mol, XLogP of 5.50, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44633378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).