(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid

C64H107N5O17 — CID 147658290

About (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid

(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid (PubChem CID 147658290) has the molecular formula C64H107N5O17 and a molecular weight of 1218.58 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
• PubChem CID: 147658290
• Molecular Formula: C64H107N5O17
• Molecular Weight: 1218.58 g/mol
• Exact Mass: 1217.77
• IUPAC Name: (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
• SMILES: CCCC[C@H](NCC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CC
• InChI: InChI=1S/C64H107N5O17/c1-4-6-26-56(68-46-60(76)57(69-49(3)70)43-50-29-32-52(71)33-30-50)59(75)45-67-55(58(74)5-2)27-21-22-35-65-62(78)48-86-42-39-83-37-23-25-54(73)47-85-41-40-84-38-36-66-61(77)34-31-51(64(81)82)44-53(72)24-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28-63(79)80/h29-30,32-33,51,55-57,67-68,71H,4-28,31,34-48H2,1-3H3,(H,65,78)(H,66,77)(H,69,70)(H,79,80)(H,81,82)/t51-,55+,56+,57-/m1/s1
• InChIKey: GKVMGOGFUIMJSJ-YSBSEURVSA-N
• XLogP: 7.25
• TPSA: 328.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 61
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.58
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid (CID 147658290) is (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid is CCCC[C@H](NCC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CC.

What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The InChIKey is GKVMGOGFUIMJSJ-YSBSEURVSA-N. The full InChI is InChI=1S/C64H107N5O17/c1-4-6-26-56(68-46-60(76)57(69-49(3)70)43-50-29-32-52(71)33-30-50)59(75)45-67-55(58(74)5-2)27-21-22-35-65-62(78)48-86-42-39-83-37-23-25-54(73)47-85-41-40-84-38-36-66-61(77)34-31-51(64(81)82)44-53(72)24-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28-63(79)80/h29-30,32-33,51,55-57,67-68,71H,4-28,31,34-48H2,1-3H3,(H,65,78)(H,66,77)(H,69,70)(H,79,80)(H,81,82)/t51-,55+,56+,57-/m1/s1.

What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid has a molecular weight of 1218.58 g/mol, XLogP of 7.25, 61 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid is sourced from PubChem (CID 147658290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).