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

C66H76N10O8 — CID 58038926

IUPAC1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[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](CC(=O)[C@H](C)NC)C4CCOCC4)C3)cc2)C[C@H]1c1cn2c(-c3ccccc3)cccc2n1)C1CCOCC1
InChIInChI=1S/C66H76N10O8/c1-5-41(2)62(78)72-61(46-28-32-84-33-29-46)66(82)76-38-50(35-57(76)53-40-74-55(19-13-21-60(74)71-53)45-16-10-7-11-17-45)69-64(80)48-24-22-47(23-25-48)63(79)68-49-34-56(52-39-73-54(18-12-20-59(73)70-52)44-14-8-6-9-15-44)75(37-49)65(81)51(36-58(77)42(3)67-4)43-26-30-83-31-27-43/h6-25,39-43,46,49-51,56-57,61,67H,5,26-38H2,1-4H3,(H,68,79)(H,69,80)(H,72,78)/t41-,42+,49+,50+,51+,56+,57+,61+/m1/s1
InChIKeyKDPCCBIMNKDPBW-BHVROECESA-N
MW1137.40 g/mol
LogP8.03
Rot. Bonds19

About 1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 58038926) has the molecular formula C66H76N10O8 and a molecular weight of 1137.40 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID58038926
Molecular FormulaC66H76N10O8
Molecular Weight1137.40 g/mol
Exact Mass1136.58
IUPAC Name1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCC[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](CC(=O)[C@H](C)NC)C4CCOCC4)C3)cc2)C[C@H]1c1cn2c(-c3ccccc3)cccc2n1)C1CCOCC1
InChIInChI=1S/C66H76N10O8/c1-5-41(2)62(78)72-61(46-28-32-84-33-29-46)66(82)76-38-50(35-57(76)53-40-74-55(19-13-21-60(74)71-53)45-16-10-7-11-17-45)69-64(80)48-24-22-47(23-25-48)63(79)68-49-34-56(52-39-73-54(18-12-20-59(73)70-52)44-14-8-6-9-15-44)75(37-49)65(81)51(36-58(77)42(3)67-4)43-26-30-83-31-27-43/h6-25,39-43,46,49-51,56-57,61,67H,5,26-38H2,1-4H3,(H,68,79)(H,69,80)(H,72,78)/t41-,42+,49+,50+,51+,56+,57+,61+/m1/s1
InChIKeyKDPCCBIMNKDPBW-BHVROECESA-N
XLogP8.03
TPSA210.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.40
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 58038926) is 1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-(oxan-4-yl)acetyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CC[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](CC(=O)[C@H](C)NC)C4CCOCC4)C3)cc2)C[C@H]1c1cn2c(-c3ccccc3)cccc2n1)C1CCOCC1.
What is the InChIKey of 1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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 KDPCCBIMNKDPBW-BHVROECESA-N. The full InChI is InChI=1S/C66H76N10O8/c1-5-41(2)62(78)72-61(46-28-32-84-33-29-46)66(82)76-38-50(35-57(76)53-40-74-55(19-13-21-60(74)71-53)45-16-10-7-11-17-45)69-64(80)48-24-22-47(23-25-48)63(79)68-49-34-56(52-39-73-54(18-12-20-59(73)70-52)44-14-8-6-9-15-44)75(37-49)65(81)51(36-58(77)42(3)67-4)43-26-30-83-31-27-43/h6-25,39-43,46,49-51,56-57,61,67H,5,26-38H2,1-4H3,(H,68,79)(H,69,80)(H,72,78)/t41-,42+,49+,50+,51+,56+,57+,61+/m1/s1.
What are the key properties of 1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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 8.03, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,5S)-1-[(2S,5S)-5-(methylamino)-2-(oxan-4-yl)-4-oxohexanoyl]-5-(5-phenylimidazo[1,2-a]pyridin-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]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 58038926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).