dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate

C34H49N3O20 — CID 59736571

About dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate

dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 59736571) has the molecular formula C34H49N3O20 and a molecular weight of 819.77 g/mol. Its IUPAC name is dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate
• PubChem CID: 59736571
• Molecular Formula: C34H49N3O20
• Molecular Weight: 819.77 g/mol
• Exact Mass: 819.29
• IUPAC Name: dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate
• SMILES: CNC(CCC(=O)NC(CCC(=O)NC(CCC(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(CO)[C@H]1OC(=O)C(O)=C1O)C(=O)OCC(O)[C@H]1OC(=O)C(O)=C1O
• InChI: InChI=1S/C34H49N3O20/c1-14(2)53-23(42)11-8-18(31(48)54-15(3)4)37-22(41)10-7-17(32(49)55-20(12-38)29-25(44)27(46)34(51)57-29)36-21(40)9-6-16(35-5)30(47)52-13-19(39)28-24(43)26(45)33(50)56-28/h14-20,28-29,35,38-39,43-46H,6-13H2,1-5H3,(H,36,40)(H,37,41)/t16?,17?,18?,19?,20?,28-,29-/m1/s1
• InChIKey: LYICXMSFUFKKFE-ZCCQXXRSSA-N
• XLogP: -1.90
• TPSA: 349.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.77
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate?

The IUPAC name of dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate (CID 59736571) is dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate.

What is the SMILES notation for dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate?

The canonical SMILES for dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate is CNC(CCC(=O)NC(CCC(=O)NC(CCC(=O)OC(C)C)C(=O)OC(C)C)C(=O)OC(CO)[C@H]1OC(=O)C(O)=C1O)C(=O)OCC(O)[C@H]1OC(=O)C(O)=C1O.

What is the InChIKey of dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate?

The InChIKey is LYICXMSFUFKKFE-ZCCQXXRSSA-N. The full InChI is InChI=1S/C34H49N3O20/c1-14(2)53-23(42)11-8-18(31(48)54-15(3)4)37-22(41)10-7-17(32(49)55-20(12-38)29-25(44)27(46)34(51)57-29)36-21(40)9-6-16(35-5)30(47)52-13-19(39)28-24(43)26(45)33(50)56-28/h14-20,28-29,35,38-39,43-46H,6-13H2,1-5H3,(H,36,40)(H,37,41)/t16?,17?,18?,19?,20?,28-,29-/m1/s1.

What are the key properties of dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate?

dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 819.77 g/mol, XLogP of -1.90, 23 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 2-[[5-[1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-[[5-[2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-4-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 59736571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).