1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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

C65H76N12O7 — CID 89097932

IUPAC1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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
SMILESC=C(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)[C@H](C)NC
InChIInChI=1S/C65H76N12O7/c1-40(66-4)41(2)68-59(45-26-30-83-31-27-45)64(81)76-36-49(34-55(76)51-38-74-53(18-12-20-57(74)71-51)43-14-8-6-9-15-43)69-62(79)47-22-24-48(25-23-47)63(80)70-50-35-56(52-39-75-54(19-13-21-58(75)72-52)44-16-10-7-11-17-44)77(37-50)65(82)60(46-28-32-84-33-29-46)73-61(78)42(3)67-5/h6-25,38-40,42,45-46,49-50,55-56,59-60,66-68H,2,26-37H2,1,3-5H3,(H,69,79)(H,70,80)(H,73,78)/t40-,42-,49-,50-,55-,56-,59-,60-/m0/s1
InChIKeyUGDPAOAGCGMWCF-VPCSSJHXSA-N
MW1137.40 g/mol
LogP6.49
Rot. Bonds19

About 1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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 89097932) has the molecular formula C65H76N12O7 and a molecular weight of 1137.40 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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 CID89097932
Molecular FormulaC65H76N12O7
Molecular Weight1137.40 g/mol
Exact Mass1136.60
IUPAC Name1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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
SMILESC=C(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)[C@H](C)NC
InChIInChI=1S/C65H76N12O7/c1-40(66-4)41(2)68-59(45-26-30-83-31-27-45)64(81)76-36-49(34-55(76)51-38-74-53(18-12-20-57(74)71-51)43-14-8-6-9-15-43)69-62(79)47-22-24-48(25-23-47)63(80)70-50-35-56(52-39-75-54(19-13-21-58(75)72-52)44-16-10-7-11-17-44)77(37-50)65(82)60(46-28-32-84-33-29-46)73-61(78)42(3)67-5/h6-25,38-40,42,45-46,49-50,55-56,59-60,66-68H,2,26-37H2,1,3-5H3,(H,69,79)(H,70,80)(H,73,78)/t40-,42-,49-,50-,55-,56-,59-,60-/m0/s1
InChIKeyUGDPAOAGCGMWCF-VPCSSJHXSA-N
XLogP6.49
TPSA217.07 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001137.40
LogP ≤ 56.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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 89097932) is 1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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 C=C(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)[C@H](C)NC.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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 UGDPAOAGCGMWCF-VPCSSJHXSA-N. The full InChI is InChI=1S/C65H76N12O7/c1-40(66-4)41(2)68-59(45-26-30-83-31-27-45)64(81)76-36-49(34-55(76)51-38-74-53(18-12-20-57(74)71-51)43-14-8-6-9-15-43)69-62(79)47-22-24-48(25-23-47)63(80)70-50-35-56(52-39-75-54(19-13-21-58(75)72-52)44-16-10-7-11-17-44)77(37-50)65(82)60(46-28-32-84-33-29-46)73-61(78)42(3)67-5/h6-25,38-40,42,45-46,49-50,55-56,59-60,66-68H,2,26-37H2,1,3-5H3,(H,69,79)(H,70,80)(H,73,78)/t40-,42-,49-,50-,55-,56-,59-,60-/m0/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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 1137.40 g/mol, XLogP of 6.49, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(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 89097932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).