(3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid

C56H68F3N7O8 — CID 146189390

IUPAC(3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid
SMILESCc1cccc(C(F)(F)F)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCC(C3CCCN(c4cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N5C(=O)CCc6ccccc65)c4)[C@H]3C)CC2=O)c1
InChIInChI=1S/C56H68F3N7O8/c1-32(2)21-47(54(73)62-44(26-51(69)70)38-23-40(30-60-28-38)53-34(5)11-9-14-43(53)56(57,58)59)65-20-18-37(25-50(65)68)42-13-10-19-64(35(42)6)41-24-39(29-61-31-41)45(27-52(71)72)63-55(74)48(22-33(3)4)66-46-15-8-7-12-36(46)16-17-49(66)67/h7-9,11-12,14-15,23-24,28-33,35,37,42,44-45,47-48H,10,13,16-22,25-27H2,1-6H3,(H,62,73)(H,63,74)(H,69,70)(H,71,72)/t35-,37?,42?,44-,45-,47?,48?/m0/s1
InChIKeyZTMGCOOVMKPRPS-RKMHUWBYSA-N
MW1024.19 g/mol
LogP9.09
Rot. Bonds19

About (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid

(3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid (PubChem CID 146189390) has the molecular formula C56H68F3N7O8 and a molecular weight of 1024.19 g/mol. Its IUPAC name is (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid
PubChem CID146189390
Molecular FormulaC56H68F3N7O8
Molecular Weight1024.19 g/mol
Exact Mass1023.51
IUPAC Name(3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid
SMILESCc1cccc(C(F)(F)F)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCC(C3CCCN(c4cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N5C(=O)CCc6ccccc65)c4)[C@H]3C)CC2=O)c1
InChIInChI=1S/C56H68F3N7O8/c1-32(2)21-47(54(73)62-44(26-51(69)70)38-23-40(30-60-28-38)53-34(5)11-9-14-43(53)56(57,58)59)65-20-18-37(25-50(65)68)42-13-10-19-64(35(42)6)41-24-39(29-61-31-41)45(27-52(71)72)63-55(74)48(22-33(3)4)66-46-15-8-7-12-36(46)16-17-49(66)67/h7-9,11-12,14-15,23-24,28-33,35,37,42,44-45,47-48H,10,13,16-22,25-27H2,1-6H3,(H,62,73)(H,63,74)(H,69,70)(H,71,72)/t35-,37?,42?,44-,45-,47?,48?/m0/s1
InChIKeyZTMGCOOVMKPRPS-RKMHUWBYSA-N
XLogP9.09
TPSA202.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.19
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid (CID 146189390) is (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid is Cc1cccc(C(F)(F)F)c1-c1cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N2CCC(C3CCCN(c4cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)N5C(=O)CCc6ccccc65)c4)[C@H]3C)CC2=O)c1.
What is the InChIKey of (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid?
The InChIKey is ZTMGCOOVMKPRPS-RKMHUWBYSA-N. The full InChI is InChI=1S/C56H68F3N7O8/c1-32(2)21-47(54(73)62-44(26-51(69)70)38-23-40(30-60-28-38)53-34(5)11-9-14-43(53)56(57,58)59)65-20-18-37(25-50(65)68)42-13-10-19-64(35(42)6)41-24-39(29-61-31-41)45(27-52(71)72)63-55(74)48(22-33(3)4)66-46-15-8-7-12-36(46)16-17-49(66)67/h7-9,11-12,14-15,23-24,28-33,35,37,42,44-45,47-48H,10,13,16-22,25-27H2,1-6H3,(H,62,73)(H,63,74)(H,69,70)(H,71,72)/t35-,37?,42?,44-,45-,47?,48?/m0/s1.
What are the key properties of (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid?
(3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid has a molecular weight of 1024.19 g/mol, XLogP of 9.09, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[(2S)-3-[1-[1-[[(1S)-2-carboxy-1-[5-[2-methyl-6-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopiperidin-4-yl]-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[[4-methyl-2-(2-oxo-3,4-dihydroquinolin-1-yl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146189390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).