(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid

C68H118N6O26 — CID 148653470

About (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid

(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid (PubChem CID 148653470) has the molecular formula C68H118N6O26 and a molecular weight of 1435.71 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
• PubChem CID: 148653470
• Molecular Formula: C68H118N6O26
• Molecular Weight: 1435.71 g/mol
• Exact Mass: 1434.81
• IUPAC Name: (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
• SMILES: CCC(CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CO
• InChI: InChI=1S/C68H118N6O26/c1-2-52(58(78)47-75)19-17-18-28-69-60(80)27-24-57(68(91)92)74-61(81)26-23-54(67(89)90)46-56(77)48-97-41-37-94-34-30-71-62(82)50-99-43-39-96-36-32-73-64(84)51-100-44-40-95-35-31-72-63(83)49-98-42-38-93-33-29-70-59(79)25-22-53(66(87)88)45-55(76)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-65(85)86/h52-54,57,75H,2-51H2,1H3,(H,69,80)(H,70,79)(H,71,82)(H,72,83)(H,73,84)(H,74,81)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t52?,53-,54?,57+/m1/s1
• InChIKey: NMJATTBZGXVBNM-XIHUNMHASA-N
• XLogP: 3.01
• TPSA: 469.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 74
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.71
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid (CID 148653470) is (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid is CCC(CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CO.

What is the InChIKey of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

The InChIKey is NMJATTBZGXVBNM-XIHUNMHASA-N. The full InChI is InChI=1S/C68H118N6O26/c1-2-52(58(78)47-75)19-17-18-28-69-60(80)27-24-57(68(91)92)74-61(81)26-23-54(67(89)90)46-56(77)48-97-41-37-94-34-30-71-62(82)50-99-43-39-96-36-32-73-64(84)51-100-44-40-95-35-31-72-63(83)49-98-42-38-93-33-29-70-59(79)25-22-53(66(87)88)45-55(76)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-65(85)86/h52-54,57,75H,2-51H2,1H3,(H,69,80)(H,70,79)(H,71,82)(H,72,83)(H,73,84)(H,74,81)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/t52?,53-,54?,57+/m1/s1.

What are the key properties of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid?

(2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid has a molecular weight of 1435.71 g/mol, XLogP of 3.01, 74 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid is sourced from PubChem (CID 148653470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).