(3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

C64H77FN8O9 — CID 146183494

IUPAC(3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CCOCC3)c(-c3ccc(C)c(-c4cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n5cc(CN6CC[C@@H](F)C6)ccc5=O)c4)c3C)cc2=O)c1
InChIInChI=1S/C64H77FN8O9/c1-38(2)22-55(72-34-44(13-15-57(72)74)33-71-17-16-50(65)37-71)63(80)68-54(28-60(78)79)46-25-48(32-67-30-46)62-42(7)12-14-51(43(62)8)52-26-58(75)73(36-49(52)35-70-18-20-82-21-19-70)56(23-39(3)4)64(81)69-53(27-59(76)77)45-24-47(31-66-29-45)61-40(5)10-9-11-41(61)6/h9-15,24-26,29-32,34,36,38-39,50,53-56H,16-23,27-28,33,35,37H2,1-8H3,(H,68,80)(H,69,81)(H,76,77)(H,78,79)/t50-,53+,54+,55?,56?/m1/s1
InChIKeyQTQSRSBUJDNBNB-YIVKQCBFSA-N
MW1121.36 g/mol
LogP9.25
Rot. Bonds23

About (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 146183494) has the molecular formula C64H77FN8O9 and a molecular weight of 1121.36 g/mol. Its IUPAC name is (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID146183494
Molecular FormulaC64H77FN8O9
Molecular Weight1121.36 g/mol
Exact Mass1120.58
IUPAC Name(3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CCOCC3)c(-c3ccc(C)c(-c4cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n5cc(CN6CC[C@@H](F)C6)ccc5=O)c4)c3C)cc2=O)c1
InChIInChI=1S/C64H77FN8O9/c1-38(2)22-55(72-34-44(13-15-57(72)74)33-71-17-16-50(65)37-71)63(80)68-54(28-60(78)79)46-25-48(32-67-30-46)62-42(7)12-14-51(43(62)8)52-26-58(75)73(36-49(52)35-70-18-20-82-21-19-70)56(23-39(3)4)64(81)69-53(27-59(76)77)45-24-47(31-66-29-45)61-40(5)10-9-11-41(61)6/h9-15,24-26,29-32,34,36,38-39,50,53-56H,16-23,27-28,33,35,37H2,1-8H3,(H,68,80)(H,69,81)(H,76,77)(H,78,79)/t50-,53+,54+,55?,56?/m1/s1
InChIKeyQTQSRSBUJDNBNB-YIVKQCBFSA-N
XLogP9.25
TPSA218.29 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.36
LogP ≤ 59.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(5-Naphthalen-2-yl-pyridin-3-yl)-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10506679
3-(5-Naphthalen-1-yl-pyridin-3-yl)-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10602590
(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 118118620
methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate
CID 139579623
Methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate
CID 139579624
methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate
CID 139579625
(3S)-3-[5-(2,6-dimethylphenyl)pyridin-3-yl]-3-[[(2S)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
CID 139579628
3-[5-(2,6-Dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
CID 139579629
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 139579665
3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 139579666
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 139579667
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-[5-[(3-fluoroazetidin-1-yl)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
CID 139579705

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 146183494) is (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(CN3CCOCC3)c(-c3ccc(C)c(-c4cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n5cc(CN6CC[C@@H](F)C6)ccc5=O)c4)c3C)cc2=O)c1.
What is the InChIKey of (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is QTQSRSBUJDNBNB-YIVKQCBFSA-N. The full InChI is InChI=1S/C64H77FN8O9/c1-38(2)22-55(72-34-44(13-15-57(72)74)33-71-17-16-50(65)37-71)63(80)68-54(28-60(78)79)46-25-48(32-67-30-46)62-42(7)12-14-51(43(62)8)52-26-58(75)73(36-49(52)35-70-18-20-82-21-19-70)56(23-39(3)4)64(81)69-53(27-59(76)77)45-24-47(31-66-29-45)61-40(5)10-9-11-41(61)6/h9-15,24-26,29-32,34,36,38-39,50,53-56H,16-23,27-28,33,35,37H2,1-8H3,(H,68,80)(H,69,81)(H,76,77)(H,78,79)/t50-,53+,54+,55?,56?/m1/s1.
What are the key properties of (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?
(3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 1121.36 g/mol, XLogP of 9.25, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[3-[1-[1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-5-(morpholin-4-ylmethyl)-2-oxo-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[2-[5-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 146183494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).