(3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

C84H94FN9O14 — CID 146189910

IUPAC(3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCOc1c(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(-c4c(C)cc(F)cc4C)c3)c(=O)c2)ccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2ccc(Cc3ccc(C)c(-c4cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n5ccc(C)cc5=O)c4)c3OC)cc2=O)c1
InChIInChI=1S/C84H94FN9O14/c1-46(2)24-68(92-21-18-49(7)27-71(92)95)82(104)90-66(38-75(100)101)59-35-62(44-87-41-59)78-50(8)14-16-56(80(78)107-12)31-55-20-23-94(73(97)33-55)70(26-48(5)6)84(106)91-67(39-76(102)103)60-36-63(45-88-42-60)79-51(9)15-17-57(81(79)108-13)30-54-19-22-93(72(96)32-54)69(25-47(3)4)83(105)89-65(37-74(98)99)58-34-61(43-86-40-58)77-52(10)28-64(85)29-53(77)11/h14-23,27-29,32-36,40-48,65-70H,24-26,30-31,37-39H2,1-13H3,(H,89,105)(H,90,104)(H,91,106)(H,98,99)(H,100,101)(H,102,103)/t65-,66-,67-,68-,69-,70+/m0/s1
InChIKeyNMTGENWNHSCZLT-GHJGHHMQSA-N
MW1472.72 g/mol
LogP13.00
Rot. Bonds33

About (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid

(3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 146189910) has the molecular formula C84H94FN9O14 and a molecular weight of 1472.72 g/mol. Its IUPAC name is (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID146189910
Molecular FormulaC84H94FN9O14
Molecular Weight1472.72 g/mol
Exact Mass1471.69
IUPAC Name(3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCOc1c(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(-c4c(C)cc(F)cc4C)c3)c(=O)c2)ccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2ccc(Cc3ccc(C)c(-c4cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n5ccc(C)cc5=O)c4)c3OC)cc2=O)c1
InChIInChI=1S/C84H94FN9O14/c1-46(2)24-68(92-21-18-49(7)27-71(92)95)82(104)90-66(38-75(100)101)59-35-62(44-87-41-59)78-50(8)14-16-56(80(78)107-12)31-55-20-23-94(73(97)33-55)70(26-48(5)6)84(106)91-67(39-76(102)103)60-36-63(45-88-42-60)79-51(9)15-17-57(81(79)108-13)30-54-19-22-93(72(96)32-54)69(25-47(3)4)83(105)89-65(37-74(98)99)58-34-61(43-86-40-58)77-52(10)28-64(85)29-53(77)11/h14-23,27-29,32-36,40-48,65-70H,24-26,30-31,37-39H2,1-13H3,(H,89,105)(H,90,104)(H,91,106)(H,98,99)(H,100,101)(H,102,103)/t65-,66-,67-,68-,69-,70+/m0/s1
InChIKeyNMTGENWNHSCZLT-GHJGHHMQSA-N
XLogP13.00
TPSA322.33 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001472.72
LogP ≤ 513.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 146189910) is (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is COc1c(Cc2ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c3cncc(-c4c(C)cc(F)cc4C)c3)c(=O)c2)ccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2ccc(Cc3ccc(C)c(-c4cncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n5ccc(C)cc5=O)c4)c3OC)cc2=O)c1.
What is the InChIKey of (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is NMTGENWNHSCZLT-GHJGHHMQSA-N. The full InChI is InChI=1S/C84H94FN9O14/c1-46(2)24-68(92-21-18-49(7)27-71(92)95)82(104)90-66(38-75(100)101)59-35-62(44-87-41-59)78-50(8)14-16-56(80(78)107-12)31-55-20-23-94(73(97)33-55)70(26-48(5)6)84(106)91-67(39-76(102)103)60-36-63(45-88-42-60)79-51(9)15-17-57(81(79)108-13)30-54-19-22-93(72(96)32-54)69(25-47(3)4)83(105)89-65(37-74(98)99)58-34-61(43-86-40-58)77-52(10)28-64(85)29-53(77)11/h14-23,27-29,32-36,40-48,65-70H,24-26,30-31,37-39H2,1-13H3,(H,89,105)(H,90,104)(H,91,106)(H,98,99)(H,100,101)(H,102,103)/t65-,66-,67-,68-,69-,70+/m0/s1.
What are the key properties of (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
(3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 1472.72 g/mol, XLogP of 13.00, 33 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[3-[[1-[(2R)-1-[[(1S)-2-carboxy-1-[5-[3-[[1-[(2S)-1-[[(1S)-2-carboxy-1-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxo-4-pyridinyl]methyl]-2-methoxy-6-methylphenyl]-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146189910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).