(3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid

C82H91F2N9O12 — CID 146189738

About (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid

(3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid (PubChem CID 146189738) has the molecular formula C82H91F2N9O12 and a molecular weight of 1432.68 g/mol. Its IUPAC name is (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid
• PubChem CID: 146189738
• Molecular Formula: C82H91F2N9O12
• Molecular Weight: 1432.68 g/mol
• Exact Mass: 1431.68
• IUPAC Name: (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid
• SMILES: C=C(/C=N/C=C(\C)c1c(C)cccc1C)[C@@H](CC(=O)O)NC(=O)C(CC(C)C)n1ccc(-c2ccc(C)c(-c3cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n4ccc(Cc5ccc(F)c(-c6cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n7ccc(C)cc7=O)c6)c5F)cc4=O)c3)c2C)cc1=O
• InChI: InChI=1S/C82H91F2N9O12/c1-45(2)27-67(80(103)88-64(36-73(97)98)52(11)39-85-40-53(12)76-49(8)15-14-16-50(76)9)93-26-23-56(35-72(93)96)62-19-17-51(10)77(54(62)13)60-33-58(41-86-43-60)65(37-74(99)100)89-82(105)69(29-47(5)6)92-25-22-55(32-71(92)95)31-57-18-20-63(83)78(79(57)84)61-34-59(42-87-44-61)66(38-75(101)102)90-81(104)68(28-46(3)4)91-24-21-48(7)30-70(91)94/h14-26,30,32-35,39-47,64-69H,11,27-29,31,36-38H2,1-10,12-13H3,(H,88,103)(H,89,105)(H,90,104)(H,97,98)(H,99,100)(H,101,102)/b53-40+,85-39+/t64-,65+,66+,67?,68?,69?/m1/s1
• InChIKey: NNSAYYINRNNIKA-OSFFDPROSA-N
• XLogP: 13.45
• TPSA: 303.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1432.68
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid?

The IUPAC name of (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid (CID 146189738) is (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid.

What is the SMILES notation for (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid?

The canonical SMILES for (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid is C=C(/C=N/C=C(\C)c1c(C)cccc1C)[C@@H](CC(=O)O)NC(=O)C(CC(C)C)n1ccc(-c2ccc(C)c(-c3cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n4ccc(Cc5ccc(F)c(-c6cncc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n7ccc(C)cc7=O)c6)c5F)cc4=O)c3)c2C)cc1=O.

What is the InChIKey of (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid?

The InChIKey is NNSAYYINRNNIKA-OSFFDPROSA-N. The full InChI is InChI=1S/C82H91F2N9O12/c1-45(2)27-67(80(103)88-64(36-73(97)98)52(11)39-85-40-53(12)76-49(8)15-14-16-50(76)9)93-26-23-56(35-72(93)96)62-19-17-51(10)77(54(62)13)60-33-58(41-86-43-60)65(37-74(99)100)89-82(105)69(29-47(5)6)92-25-22-55(32-71(92)95)31-57-18-20-63(83)78(79(57)84)61-34-59(42-87-44-61)66(38-75(101)102)90-81(104)68(28-46(3)4)91-24-21-48(7)30-70(91)94/h14-26,30,32-35,39-47,64-69H,11,27-29,31,36-38H2,1-10,12-13H3,(H,88,103)(H,89,105)(H,90,104)(H,97,98)(H,99,100)(H,101,102)/b53-40+,85-39+/t64-,65+,66+,67?,68?,69?/m1/s1.

What are the key properties of (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid?

(3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid has a molecular weight of 1432.68 g/mol, XLogP of 13.45, 32 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[4-[3-[5-[(1S)-2-carboxy-1-[[2-[4-[[3-[5-[(1S)-2-carboxy-1-[[4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]ethyl]-3-pyridinyl]-2,4-difluorophenyl]methyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]ethyl]-3-pyridinyl]-2,4-dimethylphenyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-4-[[(E)-2-(2,6-dimethylphenyl)prop-1-enyl]iminomethyl]pent-4-enoic acid is sourced from PubChem (CID 146189738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).