(3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid

C78H76F5N7O14 — CID 146189739

IUPAC(3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESCC(C)CC(C(=O)N[C@@H](CC(=O)O)c1cccc(Oc2ccccc2-c2ccc(=O)n(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c3cccc(Oc4ccccc4)c3)c2)c1)n1ccc(-c2ccc(F)c(-c3cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n4cc(C(F)(F)F)ccc4=O)c3)c2F)cc1=O
InChIInChI=1S/C78H76F5N7O14/c1-44(2)30-63(88-29-28-47(36-69(88)93)58-24-25-59(79)73(74(58)80)52-33-51(40-84-41-52)62(39-72(98)99)87-77(102)65(32-46(5)6)90-43-53(78(81,82)83)23-27-68(90)92)75(100)85-61(38-71(96)97)49-15-13-19-56(35-49)104-66-21-11-10-20-57(66)50-22-26-67(91)89(42-50)64(31-45(3)4)76(101)86-60(37-70(94)95)48-14-12-18-55(34-48)103-54-16-8-7-9-17-54/h7-29,33-36,40-46,60-65H,30-32,37-39H2,1-6H3,(H,85,100)(H,86,101)(H,87,102)(H,94,95)(H,96,97)(H,98,99)/t60-,61+,62+,63?,64?,65?/m1/s1
InChIKeyAPSOMTCUHJPZPQ-IPXSQGEFSA-N
MW1430.49 g/mol
LogP14.21
Rot. Bonds31

About (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid

(3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid (PubChem CID 146189739) has the molecular formula C78H76F5N7O14 and a molecular weight of 1430.49 g/mol. Its IUPAC name is (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
PubChem CID146189739
Molecular FormulaC78H76F5N7O14
Molecular Weight1430.49 g/mol
Exact Mass1429.54
IUPAC Name(3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid
SMILESCC(C)CC(C(=O)N[C@@H](CC(=O)O)c1cccc(Oc2ccccc2-c2ccc(=O)n(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c3cccc(Oc4ccccc4)c3)c2)c1)n1ccc(-c2ccc(F)c(-c3cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n4cc(C(F)(F)F)ccc4=O)c3)c2F)cc1=O
InChIInChI=1S/C78H76F5N7O14/c1-44(2)30-63(88-29-28-47(36-69(88)93)58-24-25-59(79)73(74(58)80)52-33-51(40-84-41-52)62(39-72(98)99)87-77(102)65(32-46(5)6)90-43-53(78(81,82)83)23-27-68(90)92)75(100)85-61(38-71(96)97)49-15-13-19-56(35-49)104-66-21-11-10-20-57(66)50-22-26-67(91)89(42-50)64(31-45(3)4)76(101)86-60(37-70(94)95)48-14-12-18-55(34-48)103-54-16-8-7-9-17-54/h7-29,33-36,40-46,60-65H,30-32,37-39H2,1-6H3,(H,85,100)(H,86,101)(H,87,102)(H,94,95)(H,96,97)(H,98,99)/t60-,61+,62+,63?,64?,65?/m1/s1
InChIKeyAPSOMTCUHJPZPQ-IPXSQGEFSA-N
XLogP14.21
TPSA296.55 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001430.49
LogP ≤ 514.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid (CID 146189739) is (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid is CC(C)CC(C(=O)N[C@@H](CC(=O)O)c1cccc(Oc2ccccc2-c2ccc(=O)n(C(CC(C)C)C(=O)N[C@H](CC(=O)O)c3cccc(Oc4ccccc4)c3)c2)c1)n1ccc(-c2ccc(F)c(-c3cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n4cc(C(F)(F)F)ccc4=O)c3)c2F)cc1=O.
What is the InChIKey of (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
The InChIKey is APSOMTCUHJPZPQ-IPXSQGEFSA-N. The full InChI is InChI=1S/C78H76F5N7O14/c1-44(2)30-63(88-29-28-47(36-69(88)93)58-24-25-59(79)73(74(58)80)52-33-51(40-84-41-52)62(39-72(98)99)87-77(102)65(32-46(5)6)90-43-53(78(81,82)83)23-27-68(90)92)75(100)85-61(38-71(96)97)49-15-13-19-56(35-49)104-66-21-11-10-20-57(66)50-22-26-67(91)89(42-50)64(31-45(3)4)76(101)86-60(37-70(94)95)48-14-12-18-55(34-48)103-54-16-8-7-9-17-54/h7-29,33-36,40-46,60-65H,30-32,37-39H2,1-6H3,(H,85,100)(H,86,101)(H,87,102)(H,94,95)(H,96,97)(H,98,99)/t60-,61+,62+,63?,64?,65?/m1/s1.
What are the key properties of (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid?
(3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid has a molecular weight of 1430.49 g/mol, XLogP of 14.21, 31 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[5-[2-[3-[(1S)-2-carboxy-1-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]phenoxy]phenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 146189739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).