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

C86H87F2N7O13 — CID 155374632

IUPAC(3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCOC[C@H](C(=O)N[C@@H](CC(=O)O)c1cccc(-c2c(C)cccc2C)c1)n1ccc(Cc2ccc(C)c(-c3cncc([C@H](CC(=O)O)NC(=O)[C@H](c4ccc(F)c(F)c4)N4CC(C)C(c5cccc(-c6cccc([C@H](CC(=O)O)NC(=O)C(c7ccccc7)N7CCCCC7=O)c6)c5C)CC4=O)c3)c2C)cc1=O
InChIInChI=1S/C86H87F2N7O13/c1-49-17-13-18-50(2)80(49)61-24-15-23-60(38-61)70(42-77(99)100)90-84(105)73(48-108-7)93-34-32-55(36-75(93)97)35-57-29-28-51(3)81(53(57)5)64-39-63(45-89-46-64)72(44-79(103)104)92-86(107)83(62-30-31-68(87)69(88)40-62)95-47-52(4)67(41-76(95)98)66-26-16-25-65(54(66)6)58-21-14-22-59(37-58)71(43-78(101)102)91-85(106)82(56-19-9-8-10-20-56)94-33-12-11-27-74(94)96/h8-10,13-26,28-32,34,36-40,45-46,52,67,70-73,82-83H,11-12,27,33,35,41-44,47-48H2,1-7H3,(H,90,105)(H,91,106)(H,92,107)(H,99,100)(H,101,102)(H,103,104)/t52?,67?,70-,71-,72-,73+,82?,83-/m0/s1
InChIKeyPYMILOXXCWGECV-KZQUDKNNSA-N
MW1464.67 g/mol
LogP13.59
Rot. Bonds28

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

(3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid (PubChem CID 155374632) has the molecular formula C86H87F2N7O13 and a molecular weight of 1464.67 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
PubChem CID155374632
Molecular FormulaC86H87F2N7O13
Molecular Weight1464.67 g/mol
Exact Mass1463.63
IUPAC Name(3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
SMILESCOC[C@H](C(=O)N[C@@H](CC(=O)O)c1cccc(-c2c(C)cccc2C)c1)n1ccc(Cc2ccc(C)c(-c3cncc([C@H](CC(=O)O)NC(=O)[C@H](c4ccc(F)c(F)c4)N4CC(C)C(c5cccc(-c6cccc([C@H](CC(=O)O)NC(=O)C(c7ccccc7)N7CCCCC7=O)c6)c5C)CC4=O)c3)c2C)cc1=O
InChIInChI=1S/C86H87F2N7O13/c1-49-17-13-18-50(2)80(49)61-24-15-23-60(38-61)70(42-77(99)100)90-84(105)73(48-108-7)93-34-32-55(36-75(93)97)35-57-29-28-51(3)81(53(57)5)64-39-63(45-89-46-64)72(44-79(103)104)92-86(107)83(62-30-31-68(87)69(88)40-62)95-47-52(4)67(41-76(95)98)66-26-16-25-65(54(66)6)58-21-14-22-59(37-58)71(43-78(101)102)91-85(106)82(56-19-9-8-10-20-56)94-33-12-11-27-74(94)96/h8-10,13-26,28-32,34,36-40,45-46,52,67,70-73,82-83H,11-12,27,33,35,41-44,47-48H2,1-7H3,(H,90,105)(H,91,106)(H,92,107)(H,99,100)(H,101,102)(H,103,104)/t52?,67?,70-,71-,72-,73+,82?,83-/m0/s1
InChIKeyPYMILOXXCWGECV-KZQUDKNNSA-N
XLogP13.59
TPSA283.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001464.67
LogP ≤ 513.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid (CID 155374632) is (3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid is COC[C@H](C(=O)N[C@@H](CC(=O)O)c1cccc(-c2c(C)cccc2C)c1)n1ccc(Cc2ccc(C)c(-c3cncc([C@H](CC(=O)O)NC(=O)[C@H](c4ccc(F)c(F)c4)N4CC(C)C(c5cccc(-c6cccc([C@H](CC(=O)O)NC(=O)C(c7ccccc7)N7CCCCC7=O)c6)c5C)CC4=O)c3)c2C)cc1=O.
What is the InChIKey of (3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
The InChIKey is PYMILOXXCWGECV-KZQUDKNNSA-N. The full InChI is InChI=1S/C86H87F2N7O13/c1-49-17-13-18-50(2)80(49)61-24-15-23-60(38-61)70(42-77(99)100)90-84(105)73(48-108-7)93-34-32-55(36-75(93)97)35-57-29-28-51(3)81(53(57)5)64-39-63(45-89-46-64)72(44-79(103)104)92-86(107)83(62-30-31-68(87)69(88)40-62)95-47-52(4)67(41-76(95)98)66-26-16-25-65(54(66)6)58-21-14-22-59(37-58)71(43-78(101)102)91-85(106)82(56-19-9-8-10-20-56)94-33-12-11-27-74(94)96/h8-10,13-26,28-32,34,36-40,45-46,52,67,70-73,82-83H,11-12,27,33,35,41-44,47-48H2,1-7H3,(H,90,105)(H,91,106)(H,92,107)(H,99,100)(H,101,102)(H,103,104)/t52?,67?,70-,71-,72-,73+,82?,83-/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid?
(3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid has a molecular weight of 1464.67 g/mol, XLogP of 13.59, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-[4-[[3-[5-[(1S)-2-carboxy-1-[[(2S)-2-[4-[3-[3-[(1S)-2-carboxy-1-[[2-(2-oxopiperidin-1-yl)-2-phenylacetyl]amino]ethyl]phenyl]-2-methylphenyl]-5-methyl-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]methyl]-2-oxo-1-pyridinyl]-3-methoxypropanoyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 155374632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).