(3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid

C61H73N7O8 — CID 152963594

IUPAC(3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid
SMILESCc1cc(=O)n([C@@H](CC(C)C)C(O)N[C@H](CC(=O)O)c2cncc(-c3c(C)ccc(-c4ccnc(C5CCC(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c6cncc(-c7c(C)cccc7C)c6)C5)c4)c3C)c2)cc1C
InChIInChI=1S/C61H73N7O8/c1-34(2)20-52(67-32-40(9)39(8)22-55(67)70)60(75)65-51(27-57(73)74)45-24-47(31-63-29-45)59-38(7)14-16-48(41(59)10)42-18-19-64-49(25-42)43-15-17-54(69)68(33-43)53(21-35(3)4)61(76)66-50(26-56(71)72)44-23-46(30-62-28-44)58-36(5)12-11-13-37(58)6/h11-14,16,18-19,22-25,28-32,34-35,43,50-53,60,65,75H,15,17,20-21,26-27,33H2,1-10H3,(H,66,76)(H,71,72)(H,73,74)/t43?,50-,51+,52-,53-,60?/m0/s1
InChIKeyURBLDBYPMRFLEM-LEZGHTIOSA-N
MW1032.30 g/mol
LogP10.05
Rot. Bonds21

About (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid

(3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid (PubChem CID 152963594) has the molecular formula C61H73N7O8 and a molecular weight of 1032.30 g/mol. Its IUPAC name is (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid
PubChem CID152963594
Molecular FormulaC61H73N7O8
Molecular Weight1032.30 g/mol
Exact Mass1031.55
IUPAC Name(3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid
SMILESCc1cc(=O)n([C@@H](CC(C)C)C(O)N[C@H](CC(=O)O)c2cncc(-c3c(C)ccc(-c4ccnc(C5CCC(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c6cncc(-c7c(C)cccc7C)c6)C5)c4)c3C)c2)cc1C
InChIInChI=1S/C61H73N7O8/c1-34(2)20-52(67-32-40(9)39(8)22-55(67)70)60(75)65-51(27-57(73)74)45-24-47(31-63-29-45)59-38(7)14-16-48(41(59)10)42-18-19-64-49(25-42)43-15-17-54(69)68(33-43)53(21-35(3)4)61(76)66-50(26-56(71)72)44-23-46(30-62-28-44)58-36(5)12-11-13-37(58)6/h11-14,16,18-19,22-25,28-32,34-35,43,50-53,60,65,75H,15,17,20-21,26-27,33H2,1-10H3,(H,66,76)(H,71,72)(H,73,74)/t43?,50-,51+,52-,53-,60?/m0/s1
InChIKeyURBLDBYPMRFLEM-LEZGHTIOSA-N
XLogP10.05
TPSA216.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.30
LogP ≤ 510.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]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
N-[(1S)-1-[3-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]-2-hydroxyethyl]-5-pyridin-4-ylpyridine-2-carboxamide
CID 134475006
3-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-1-N,4-dimethyl-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 10417010
3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-2-[[7-ethyl-2-[(3-fluoro-2-pyridinyl)methyl]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 91586616
(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
(3S)-3-[5-[2-[2-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(4-methylphenyl)-2-oxoethyl]-6-oxopiperidin-3-yl]ethyl]-6-methylphenyl]-3-pyridinyl]-3-[[(2R)-4-methyl-2-[2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]propanoic acid
CID 146182706
(3S)-3-[[(2S)-5-[(3S)-3-[5-(2,2-dimethylmorpholin-4-yl)pyridin-3-yl]-3-[[(2R)-4-methyl-2-(4-methyl-2-oxopyridin-1-yl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-[(4S)-2-oxo-4-(trifluoromethyl)piperidin-1-yl]pentanoyl]amino]-3-[5-(2,6-dimethylphenyl)pyridin-3-yl]propanoic acid
CID 146182760
(3S)-3-[[(2R)-5-[(3S)-3-[[(2R)-5-[3-[3-[(1S)-2-carboxy-1-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]ethyl]phenyl]-4-methylphenyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[6-methyl-5-[(3S)-3-methylmorpholin-4-yl]-3-pyridinyl]propanoyl]oxy-4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-[(2S)-2-methylpyrrolidin-1-yl]phenyl]propanoic acid
CID 146182993
(3S)-3-[[(2S)-2-[5-[2-[2-[2-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-3-pyridinyl]ethylamino]ethoxy]ethyl-methylamino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146183000
(3S)-3-[5-(2-cyanophenyl)-3-pyridinyl]-3-[[5-[(3S)-3-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146183014
(3S)-3-(3-tert-butylphenyl)-3-[[4-methyl-5-[(3S)-3-[[4-methyl-2-(2-oxopiperidin-1-yl)pentanoyl]amino]-3-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]propanoyl]oxy-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
CID 146183018
(3S)-3-[[(2S)-5-[(3S)-3-[[2-(4-cyclopropyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoyl]oxy-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 146183060

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid?
The IUPAC name of (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid (CID 152963594) is (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid is Cc1cc(=O)n([C@@H](CC(C)C)C(O)N[C@H](CC(=O)O)c2cncc(-c3c(C)ccc(-c4ccnc(C5CCC(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c6cncc(-c7c(C)cccc7C)c6)C5)c4)c3C)c2)cc1C.
What is the InChIKey of (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid?
The InChIKey is URBLDBYPMRFLEM-LEZGHTIOSA-N. The full InChI is InChI=1S/C61H73N7O8/c1-34(2)20-52(67-32-40(9)39(8)22-55(67)70)60(75)65-51(27-57(73)74)45-24-47(31-63-29-45)59-38(7)14-16-48(41(59)10)42-18-19-64-49(25-42)43-15-17-54(69)68(33-43)53(21-35(3)4)61(76)66-50(26-56(71)72)44-23-46(30-62-28-44)58-36(5)12-11-13-37(58)6/h11-14,16,18-19,22-25,28-32,34-35,43,50-53,60,65,75H,15,17,20-21,26-27,33H2,1-10H3,(H,66,76)(H,71,72)(H,73,74)/t43?,50-,51+,52-,53-,60?/m0/s1.
What are the key properties of (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid?
(3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid has a molecular weight of 1032.30 g/mol, XLogP of 10.05, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[3-[2-[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl]-4-pyridinyl]-2,6-dimethylphenyl]-3-pyridinyl]-3-[[(2S)-2-(4,5-dimethyl-2-oxo-1-pyridinyl)-1-hydroxy-4-methylpentyl]amino]propanoic acid is sourced from PubChem (CID 152963594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).