(2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid

C84H146N6O25 — CID 160698123

About (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid

(2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 160698123) has the molecular formula C84H146N6O25 and a molecular weight of 1640.11 g/mol. Its IUPAC name is (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 160698123
• Molecular Formula: C84H146N6O25
• Molecular Weight: 1640.11 g/mol
• Exact Mass: 1639.03
• IUPAC Name: (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: CC(C)C(=O)CCC(=O)CNC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CO)CC(=O)CNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(C)C(=O)COCCOCCNC(=O)COCCOCCCC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C44H73N3O14.C40H73N3O11/c1-31(2)39(54)21-20-36(51)26-46-42(58)34(30-49)25-38(53)28-47-43(59)33(29-48)24-37(52)27-45-40(55)22-19-32(44(60)61)23-35(50)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-41(56)57;1-32(2)36(45)30-53-28-27-52-25-23-41-38(47)31-54-29-26-51-24-19-20-35(44)33(3)43-40(50)34(4)42-37(46)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-39(48)49/h31-34,48-49H,3-30H2,1-2H3,(H,45,55)(H,46,58)(H,47,59)(H,56,57)(H,60,61);32-34H,5-31H2,1-4H3,(H,41,47)(H,42,46)(H,43,50)(H,48,49)/t32-,33+,34+;33-,34-/m10/s1
• InChIKey: RQGJGCGPPWLLHA-BUBROHROSA-N
• XLogP: 8.89
• TPSA: 483.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 80
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.11
LogP ≤ 5	8.89
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-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid (CID 160698123) is (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid is CC(C)C(=O)CCC(=O)CNC(=O)[C@H](CO)CC(=O)CNC(=O)[C@H](CO)CC(=O)CNC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CC(C)C(=O)COCCOCCNC(=O)COCCOCCCC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is RQGJGCGPPWLLHA-BUBROHROSA-N. The full InChI is InChI=1S/C44H73N3O14.C40H73N3O11/c1-31(2)39(54)21-20-36(51)26-46-42(58)34(30-49)25-38(53)28-47-43(59)33(29-48)24-37(52)27-45-40(55)22-19-32(44(60)61)23-35(50)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-41(56)57;1-32(2)36(45)30-53-28-27-52-25-23-41-38(47)31-54-29-26-51-24-19-20-35(44)33(3)43-40(50)34(4)42-37(46)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-39(48)49/h31-34,48-49H,3-30H2,1-2H3,(H,45,55)(H,46,58)(H,47,59)(H,56,57)(H,60,61);32-34H,5-31H2,1-4H3,(H,41,47)(H,42,46)(H,43,50)(H,48,49)/t32-,33+,34+;33-,34-/m10/s1.

What are the key properties of (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

(2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 1640.11 g/mol, XLogP of 8.89, 80 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(4S)-4-(hydroxymethyl)-5-[[(4S)-4-(hydroxymethyl)-5-[(6-methyl-2,5-dioxoheptyl)amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid;18-[[(2S)-1-[[(2S)-6-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 160698123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).