methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate

C32H38N6O17 — CID 24740397

About methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate

methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate (PubChem CID 24740397) has the molecular formula C32H38N6O17 and a molecular weight of 778.68 g/mol. Its IUPAC name is methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate
• PubChem CID: 24740397
• Molecular Formula: C32H38N6O17
• Molecular Weight: 778.68 g/mol
• Exact Mass: 778.23
• IUPAC Name: methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)/C=C/NC(=O)C(O)C(O)c1ccc(NC(=O)C2=CC(O)C(O)C(OC(C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)cc1
• InChI: InChI=1S/C32H38N6O17/c1-51-19(42)12-35-17(40)7-9-34-29(49)22(45)20(43)13-3-5-14(6-4-13)36-28(48)16-11-15(39)21(44)31(53-16)55-26(27(33)47)25-24(52-2)23(46)30(54-25)38-10-8-18(41)37-32(38)50/h3-11,15,20-26,30-31,39,43-46H,12H2,1-2H3,(H2,33,47)(H,34,49)(H,35,40)(H,36,48)(H,37,41,50)/b9-7+/t15?,20?,21?,22?,23-,24+,25+,26?,30-,31?/m1/s1
• InChIKey: VODOSQFKUZLKMA-UESFJJEBSA-N
• XLogP: -5.41
• TPSA: 349.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.68
LogP ≤ 5	-5.41
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate?

The IUPAC name of methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate (CID 24740397) is methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate is COC(=O)CNC(=O)/C=C/NC(=O)C(O)C(O)c1ccc(NC(=O)C2=CC(O)C(O)C(OC(C(N)=O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3OC)O2)cc1.

What is the InChIKey of methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate?

The InChIKey is VODOSQFKUZLKMA-UESFJJEBSA-N. The full InChI is InChI=1S/C32H38N6O17/c1-51-19(42)12-35-17(40)7-9-34-29(49)22(45)20(43)13-3-5-14(6-4-13)36-28(48)16-11-15(39)21(44)31(53-16)55-26(27(33)47)25-24(52-2)23(46)30(54-25)38-10-8-18(41)37-32(38)50/h3-11,15,20-26,30-31,39,43-46H,12H2,1-2H3,(H2,33,47)(H,34,49)(H,35,40)(H,36,48)(H,37,41,50)/b9-7+/t15?,20?,21?,22?,23-,24+,25+,26?,30-,31?/m1/s1.

What are the key properties of methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate?

methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate has a molecular weight of 778.68 g/mol, XLogP of -5.41, 15 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-3-[[3-[4-[[2-[2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 24740397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).