(2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate

C37H63Cl2N5O16 — CID 157081291

About (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate

(2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 157081291) has the molecular formula C37H63Cl2N5O16 and a molecular weight of 904.84 g/mol. Its IUPAC name is (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 157081291
• Molecular Formula: C37H63Cl2N5O16
• Molecular Weight: 904.84 g/mol
• Exact Mass: 903.36
• IUPAC Name: (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: C=C(N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](OC)[C@H](O)CO)[C@@H]1C.COC(=O)C1=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](C)[C@H]([C@H](OC)[C@H](O)CO)O1.ClCCl
• InChI: InChI=1S/C23H39N3O10.C13H22N2O6.CH2Cl2/c1-12-13(10-15(18(29)33-9)34-16(12)17(32-8)14(28)11-27)24-19(25-20(30)35-22(2,3)4)26-21(31)36-23(5,6)7;1-6-8(15-7(2)14)4-10(13(18)19)21-11(6)12(20-3)9(17)5-16;2-1-3/h10,12-14,16-17,27-28H,11H2,1-9H3,(H2,24,25,26,30,31);4,6,8-9,11-12,15-17H,2,5,14H2,1,3H3,(H,18,19);1H2/t12-,13+,14-,16-,17-;6-,8+,9-,11-,12-;/m11./s1
• InChIKey: ADOPXOWPDQZASS-ZNPYFMSYSA-N
• XLogP: 1.39
• TPSA: 308.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.84
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate (CID 157081291) is (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate is C=C(N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](OC)[C@H](O)CO)[C@@H]1C.COC(=O)C1=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](C)[C@H]([C@H](OC)[C@H](O)CO)O1.ClCCl.

What is the InChIKey of (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is ADOPXOWPDQZASS-ZNPYFMSYSA-N. The full InChI is InChI=1S/C23H39N3O10.C13H22N2O6.CH2Cl2/c1-12-13(10-15(18(29)33-9)34-16(12)17(32-8)14(28)11-27)24-19(25-20(30)35-22(2,3)4)26-21(31)36-23(5,6)7;1-6-8(15-7(2)14)4-10(13(18)19)21-11(6)12(20-3)9(17)5-16;2-1-3/h10,12-14,16-17,27-28H,11H2,1-9H3,(H2,24,25,26,30,31);4,6,8-9,11-12,15-17H,2,5,14H2,1,3H3,(H,18,19);1H2/t12-,13+,14-,16-,17-;6-,8+,9-,11-,12-;/m11./s1.

What are the key properties of (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?

(2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 904.84 g/mol, XLogP of 1.39, 13 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-4-(1-aminoethenylamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid;dichloromethane;methyl (2R,3R,4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 157081291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).