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

C57H60F2N6O8 — CID 146189253

IUPAC(3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3CCC3CCC(=O)N([C@@H](C(=O)N[C@@H](CC(=O)O)c4cncc(-c5c(C)cccc5C)c4)c4ccc(F)c(F)c4)C3)c2)C(C)C)c(=O)c1
InChIInChI=1S/C57H60F2N6O8/c1-32(2)54(64-20-19-33(3)21-49(64)67)56(72)62-46(25-50(68)69)41-23-43(30-61-28-41)53-36(6)11-8-12-38(53)15-13-37-14-18-48(66)65(31-37)55(39-16-17-44(58)45(59)24-39)57(73)63-47(26-51(70)71)40-22-42(29-60-27-40)52-34(4)9-7-10-35(52)5/h7-12,16-17,19-24,27-30,32,37,46-47,54-55H,13-15,18,25-26,31H2,1-6H3,(H,62,72)(H,63,73)(H,68,69)(H,70,71)/t37?,46-,47-,54-,55+/m0/s1
InChIKeyYUTVDQPUSZCLJK-LWWRTULVSA-N
MW995.14 g/mol
LogP9.26
Rot. Bonds19

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

(3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 146189253) has the molecular formula C57H60F2N6O8 and a molecular weight of 995.14 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
PubChem CID146189253
Molecular FormulaC57H60F2N6O8
Molecular Weight995.14 g/mol
Exact Mass994.44
IUPAC Name(3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1ccn([C@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3CCC3CCC(=O)N([C@@H](C(=O)N[C@@H](CC(=O)O)c4cncc(-c5c(C)cccc5C)c4)c4ccc(F)c(F)c4)C3)c2)C(C)C)c(=O)c1
InChIInChI=1S/C57H60F2N6O8/c1-32(2)54(64-20-19-33(3)21-49(64)67)56(72)62-46(25-50(68)69)41-23-43(30-61-28-41)53-36(6)11-8-12-38(53)15-13-37-14-18-48(66)65(31-37)55(39-16-17-44(58)45(59)24-39)57(73)63-47(26-51(70)71)40-22-42(29-60-27-40)52-34(4)9-7-10-35(52)5/h7-12,16-17,19-24,27-30,32,37,46-47,54-55H,13-15,18,25-26,31H2,1-6H3,(H,62,72)(H,63,73)(H,68,69)(H,70,71)/t37?,46-,47-,54-,55+/m0/s1
InChIKeyYUTVDQPUSZCLJK-LWWRTULVSA-N
XLogP9.26
TPSA200.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.14
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]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-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (CID 146189253) is (3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is Cc1ccn([C@H](C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3CCC3CCC(=O)N([C@@H](C(=O)N[C@@H](CC(=O)O)c4cncc(-c5c(C)cccc5C)c4)c4ccc(F)c(F)c4)C3)c2)C(C)C)c(=O)c1.
What is the InChIKey of (3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The InChIKey is YUTVDQPUSZCLJK-LWWRTULVSA-N. The full InChI is InChI=1S/C57H60F2N6O8/c1-32(2)54(64-20-19-33(3)21-49(64)67)56(72)62-46(25-50(68)69)41-23-43(30-61-28-41)53-36(6)11-8-12-38(53)15-13-37-14-18-48(66)65(31-37)55(39-16-17-44(58)45(59)24-39)57(73)63-47(26-51(70)71)40-22-42(29-60-27-40)52-34(4)9-7-10-35(52)5/h7-12,16-17,19-24,27-30,32,37,46-47,54-55H,13-15,18,25-26,31H2,1-6H3,(H,62,72)(H,63,73)(H,68,69)(H,70,71)/t37?,46-,47-,54-,55+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 995.14 g/mol, XLogP of 9.26, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-[5-[2-[2-[5-[(1S)-2-carboxy-1-[[(2S)-3-methyl-2-(4-methyl-2-oxo-1-pyridinyl)butanoyl]amino]ethyl]-3-pyridinyl]-3-methylphenyl]ethyl]-2-oxopiperidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146189253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).