(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

C75H86F3N9O13 — CID 146182993

IUPAC(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
SMILESCc1ccn([C@H](CC(C)Cc2ccc(C)c(-c3cccc([C@H](CC(=O)O)NC(=O)Cn4cc(C(F)(F)F)ccc4=O)c3)c2)C(=O)N[C@@H](CC(=O)OCC(C)C[C@H](C(=O)N[C@@H](CC(=O)O)c2cccc(N3CCC[C@@H]3C)c2)n2ccccc2=O)c2cnc(C)c(N3CCOC[C@@H]3C)c2)c(=O)c1
InChIInChI=1S/C75H86F3N9O13/c1-45-23-26-87(69(91)32-45)64(30-46(2)29-52-20-19-48(4)59(33-52)53-14-10-15-54(34-53)60(37-70(92)93)80-66(88)42-83-41-57(75(76,77)78)21-22-67(83)89)73(97)82-62(56-36-63(51(7)79-40-56)85-27-28-99-44-50(85)6)39-72(96)100-43-47(3)31-65(86-24-9-8-18-68(86)90)74(98)81-61(38-71(94)95)55-16-11-17-58(35-55)84-25-12-13-49(84)5/h8-11,14-24,26,32-36,40-41,46-47,49-50,60-62,64-65H,12-13,25,27-31,37-39,42-44H2,1-7H3,(H,80,88)(H,81,98)(H,82,97)(H,92,93)(H,94,95)/t46?,47?,49-,50-,60-,61-,62-,64+,65+/m0/s1
InChIKeyGIBAOJFPDMWDIE-KYXNHENRSA-N
MW1378.56 g/mol
LogP9.92
Rot. Bonds29

About (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

(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 (PubChem CID 146182993) has the molecular formula C75H86F3N9O13 and a molecular weight of 1378.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146182993
Molecular FormulaC75H86F3N9O13
Molecular Weight1378.56 g/mol
Exact Mass1377.63
IUPAC Name(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
SMILESCc1ccn([C@H](CC(C)Cc2ccc(C)c(-c3cccc([C@H](CC(=O)O)NC(=O)Cn4cc(C(F)(F)F)ccc4=O)c3)c2)C(=O)N[C@@H](CC(=O)OCC(C)C[C@H](C(=O)N[C@@H](CC(=O)O)c2cccc(N3CCC[C@@H]3C)c2)n2ccccc2=O)c2cnc(C)c(N3CCOC[C@@H]3C)c2)c(=O)c1
InChIInChI=1S/C75H86F3N9O13/c1-45-23-26-87(69(91)32-45)64(30-46(2)29-52-20-19-48(4)59(33-52)53-14-10-15-54(34-53)60(37-70(92)93)80-66(88)42-83-41-57(75(76,77)78)21-22-67(83)89)73(97)82-62(56-36-63(51(7)79-40-56)85-27-28-99-44-50(85)6)39-72(96)100-43-47(3)31-65(86-24-9-8-18-68(86)90)74(98)81-61(38-71(94)95)55-16-11-17-58(35-55)84-25-12-13-49(84)5/h8-11,14-24,26,32-36,40-41,46-47,49-50,60-62,64-65H,12-13,25,27-31,37-39,42-44H2,1-7H3,(H,80,88)(H,81,98)(H,82,97)(H,92,93)(H,94,95)/t46?,47?,49-,50-,60-,61-,62-,64+,65+/m0/s1
InChIKeyGIBAOJFPDMWDIE-KYXNHENRSA-N
XLogP9.92
TPSA282.80 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.56
LogP ≤ 59.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccn([C@H](CC(C)Cc2ccc(C)c(-c3cccc([C@H](CC(=O)O)NC(=O)Cn4cc(C(F)(F)F)ccc4=O)c3)c2)C(=O)N[C@@H](CC(=O)OCC(C)C[C@H](C(=O)N[C@@H](CC(=O)O)c2cccc(N3CCC[C@@H]3C)c2)n2ccccc2=O)c2cnc(C)c(N3CCOC[C@@H]3C)c2)c(=O)c1.
What is the InChIKey of (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?
The InChIKey is GIBAOJFPDMWDIE-KYXNHENRSA-N. The full InChI is InChI=1S/C75H86F3N9O13/c1-45-23-26-87(69(91)32-45)64(30-46(2)29-52-20-19-48(4)59(33-52)53-14-10-15-54(34-53)60(37-70(92)93)80-66(88)42-83-41-57(75(76,77)78)21-22-67(83)89)73(97)82-62(56-36-63(51(7)79-40-56)85-27-28-99-44-50(85)6)39-72(96)100-43-47(3)31-65(86-24-9-8-18-68(86)90)74(98)81-61(38-71(94)95)55-16-11-17-58(35-55)84-25-12-13-49(84)5/h8-11,14-24,26,32-36,40-41,46-47,49-50,60-62,64-65H,12-13,25,27-31,37-39,42-44H2,1-7H3,(H,80,88)(H,81,98)(H,82,97)(H,92,93)(H,94,95)/t46?,47?,49-,50-,60-,61-,62-,64+,65+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1378.56 g/mol, XLogP of 9.92, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146182993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).