(5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid

C57H64N6O11 — CID 163688852

About (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid

(5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid (PubChem CID 163688852) has the molecular formula C57H64N6O11 and a molecular weight of 1009.17 g/mol. Its IUPAC name is (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid.

Molecular Properties

• Compound Name: (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid
• PubChem CID: 163688852
• Molecular Formula: C57H64N6O11
• Molecular Weight: 1009.17 g/mol
• Exact Mass: 1008.46
• IUPAC Name: (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid
• SMILES: Cc1ccc(C[C@H](CC(=O)[C@H](CCCC(=O)O)NC(=O)C(CCCCNC(=O)/C=C/c2cccnc2)CC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
• InChI: InChI=1S/C57H64N6O11/c1-37-15-17-39(18-16-37)31-44(55(71)62-50(56(72)73)33-41-21-26-46(64)27-22-41)35-51(66)49(13-7-14-53(68)69)61-54(70)43(11-5-6-30-59-52(67)28-23-42-10-8-29-58-36-42)34-47(65)32-40-19-24-45(25-20-40)60-57(74)63-48-12-4-3-9-38(48)2/h3-4,8-10,12,15-29,36,43-44,49-50,64H,5-7,11,13-14,30-35H2,1-2H3,(H,59,67)(H,61,70)(H,62,71)(H,68,69)(H,72,73)(H2,60,63,74)/b28-23+/t43?,44-,49+,50+/m1/s1
• InChIKey: FWWIACXGAFMYTH-HFELTIKNSA-N
• XLogP: 7.54
• TPSA: 270.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.17
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid?

The IUPAC name of (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid (CID 163688852) is (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid.

What is the SMILES notation for (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid?

The canonical SMILES for (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid is Cc1ccc(C[C@H](CC(=O)[C@H](CCCC(=O)O)NC(=O)C(CCCCNC(=O)/C=C/c2cccnc2)CC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1.

What is the InChIKey of (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid?

The InChIKey is FWWIACXGAFMYTH-HFELTIKNSA-N. The full InChI is InChI=1S/C57H64N6O11/c1-37-15-17-39(18-16-37)31-44(55(71)62-50(56(72)73)33-41-21-26-46(64)27-22-41)35-51(66)49(13-7-14-53(68)69)61-54(70)43(11-5-6-30-59-52(67)28-23-42-10-8-29-58-36-42)34-47(65)32-40-19-24-45(25-20-40)60-57(74)63-48-12-4-3-9-38(48)2/h3-4,8-10,12,15-29,36,43-44,49-50,64H,5-7,11,13-14,30-35H2,1-2H3,(H,59,67)(H,61,70)(H,62,71)(H,68,69)(H,72,73)(H2,60,63,74)/b28-23+/t43?,44-,49+,50+/m1/s1.

What are the key properties of (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid?

(5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid has a molecular weight of 1009.17 g/mol, XLogP of 7.54, 29 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R)-9-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-8-[(4-methylphenyl)methyl]-6,9-dioxononanoic acid is sourced from PubChem (CID 163688852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).