(3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid

C59H59F2N5O8 — CID 146189680

IUPAC(3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](c2ccc(F)c(F)c2)N2CC(C)C(c3cccc(-c4cccc([C@H](CC(=O)O)NC(=O)C(c5ccccc5)N5CCCCC5=O)c4)c3C)CC2=O)c1
InChIInChI=1S/C59H59F2N5O8/c1-34-13-10-14-35(2)55(34)43-26-42(31-62-32-43)50(30-54(71)72)64-59(74)57(41-22-23-47(60)48(61)27-41)66-33-36(3)46(28-52(66)68)45-20-12-19-44(37(45)4)39-17-11-18-40(25-39)49(29-53(69)70)63-58(73)56(38-15-6-5-7-16-38)65-24-9-8-21-51(65)67/h5-7,10-20,22-23,25-27,31-32,36,46,49-50,56-57H,8-9,21,24,28-30,33H2,1-4H3,(H,63,73)(H,64,74)(H,69,70)(H,71,72)/t36?,46?,49-,50-,56?,57-/m0/s1
InChIKeyIDEAAZDQYWVPKH-KBBAEQHHSA-N
MW1004.14 g/mol
LogP10.03
Rot. Bonds17

About (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid

(3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid (PubChem CID 146189680) has the molecular formula C59H59F2N5O8 and a molecular weight of 1004.14 g/mol. Its IUPAC name is (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid
PubChem CID146189680
Molecular FormulaC59H59F2N5O8
Molecular Weight1004.14 g/mol
Exact Mass1003.43
IUPAC Name(3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](c2ccc(F)c(F)c2)N2CC(C)C(c3cccc(-c4cccc([C@H](CC(=O)O)NC(=O)C(c5ccccc5)N5CCCCC5=O)c4)c3C)CC2=O)c1
InChIInChI=1S/C59H59F2N5O8/c1-34-13-10-14-35(2)55(34)43-26-42(31-62-32-43)50(30-54(71)72)64-59(74)57(41-22-23-47(60)48(61)27-41)66-33-36(3)46(28-52(66)68)45-20-12-19-44(37(45)4)39-17-11-18-40(25-39)49(29-53(69)70)63-58(73)56(38-15-6-5-7-16-38)65-24-9-8-21-51(65)67/h5-7,10-20,22-23,25-27,31-32,36,46,49-50,56-57H,8-9,21,24,28-30,33H2,1-4H3,(H,63,73)(H,64,74)(H,69,70)(H,71,72)/t36?,46?,49-,50-,56?,57-/m0/s1
InChIKeyIDEAAZDQYWVPKH-KBBAEQHHSA-N
XLogP10.03
TPSA186.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.14
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid (CID 146189680) is (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@H](c2ccc(F)c(F)c2)N2CC(C)C(c3cccc(-c4cccc([C@H](CC(=O)O)NC(=O)C(c5ccccc5)N5CCCCC5=O)c4)c3C)CC2=O)c1.
What is the InChIKey of (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid?
The InChIKey is IDEAAZDQYWVPKH-KBBAEQHHSA-N. The full InChI is InChI=1S/C59H59F2N5O8/c1-34-13-10-14-35(2)55(34)43-26-42(31-62-32-43)50(30-54(71)72)64-59(74)57(41-22-23-47(60)48(61)27-41)66-33-36(3)46(28-52(66)68)45-20-12-19-44(37(45)4)39-17-11-18-40(25-39)49(29-53(69)70)63-58(73)56(38-15-6-5-7-16-38)65-24-9-8-21-51(65)67/h5-7,10-20,22-23,25-27,31-32,36,46,49-50,56-57H,8-9,21,24,28-30,33H2,1-4H3,(H,63,73)(H,64,74)(H,69,70)(H,71,72)/t36?,46?,49-,50-,56?,57-/m0/s1.
What are the key properties of (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid?
(3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid has a molecular weight of 1004.14 g/mol, XLogP of 10.03, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[3-[1-[(1S)-2-[[(1S)-2-carboxy-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]ethyl]amino]-1-(3,4-difluorophenyl)-2-oxoethyl]-5-methyl-2-oxopiperidin-4-yl]-2-methylphenyl]phenyl]-3-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]propanoic acid is sourced from PubChem (CID 146189680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).