(3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

C58H65FN6O8 — CID 147106516

IUPAC(3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)c(C4CC4c4ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cncc(-c6c(C)cccc6C)c5)c(=O)c4)c3C)c2)c(=O)c1
InChIInChI=1S/C58H65FN6O8/c1-31(2)17-48(64-15-13-33(5)19-50(64)66)57(72)63-47(26-53(70)71)40-22-42(30-61-28-40)55-36(8)20-45(59)56(37(55)9)44-24-43(44)38-14-16-65(51(67)23-38)49(18-32(3)4)58(73)62-46(25-52(68)69)39-21-41(29-60-27-39)54-34(6)11-10-12-35(54)7/h10-16,19-23,27-32,43-44,46-49H,17-18,24-26H2,1-9H3,(H,62,73)(H,63,72)(H,68,69)(H,70,71)/t43?,44?,46-,47-,48-,49?/m0/s1
InChIKeyBLRAEXZHMUSEJQ-MRDHOBBDSA-N
MW993.19 g/mol
LogP9.93
Rot. Bonds20

About (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

(3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 147106516) has the molecular formula C58H65FN6O8 and a molecular weight of 993.19 g/mol. Its IUPAC name is (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
PubChem CID147106516
Molecular FormulaC58H65FN6O8
Molecular Weight993.19 g/mol
Exact Mass992.48
IUPAC Name(3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)c(C4CC4c4ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cncc(-c6c(C)cccc6C)c5)c(=O)c4)c3C)c2)c(=O)c1
InChIInChI=1S/C58H65FN6O8/c1-31(2)17-48(64-15-13-33(5)19-50(64)66)57(72)63-47(26-53(70)71)40-22-42(30-61-28-40)55-36(8)20-45(59)56(37(55)9)44-24-43(44)38-14-16-65(51(67)23-38)49(18-32(3)4)58(73)62-46(25-52(68)69)39-21-41(29-60-27-39)54-34(6)11-10-12-35(54)7/h10-16,19-23,27-32,43-44,46-49H,17-18,24-26H2,1-9H3,(H,62,73)(H,63,72)(H,68,69)(H,70,71)/t43?,44?,46-,47-,48-,49?/m0/s1
InChIKeyBLRAEXZHMUSEJQ-MRDHOBBDSA-N
XLogP9.93
TPSA202.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.19
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (CID 147106516) is (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is Cc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)c(C4CC4c4ccn(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c5cncc(-c6c(C)cccc6C)c5)c(=O)c4)c3C)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The InChIKey is BLRAEXZHMUSEJQ-MRDHOBBDSA-N. The full InChI is InChI=1S/C58H65FN6O8/c1-31(2)17-48(64-15-13-33(5)19-50(64)66)57(72)63-47(26-53(70)71)40-22-42(30-61-28-40)55-36(8)20-45(59)56(37(55)9)44-24-43(44)38-14-16-65(51(67)23-38)49(18-32(3)4)58(73)62-46(25-52(68)69)39-21-41(29-60-27-39)54-34(6)11-10-12-35(54)7/h10-16,19-23,27-32,43-44,46-49H,17-18,24-26H2,1-9H3,(H,62,73)(H,63,72)(H,68,69)(H,70,71)/t43?,44?,46-,47-,48-,49?/m0/s1.
What are the key properties of (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 993.19 g/mol, XLogP of 9.93, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[4-[2-[3-[5-[(1S)-2-carboxy-1-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-6-fluoro-2,4-dimethylphenyl]cyclopropyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 147106516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).