[(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate

C32H52N2O14 — CID 163032563

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate
SMILESC=N[C@@H](C(=O)O[C@H](COC(=O)[C@H](O)C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(=O)[C@H](O)C(C)C)OC(=O)[C@H](N=C)C(C)C)C(C)C
InChIInChI=1S/C32H52N2O14/c1-15(2)23(33-11)29(39)47-21(13-43-31(41)25(37)17(5)6)27(45-19(9)35)28(46-20(10)36)22(14-44-32(42)26(38)18(7)8)48-30(40)24(34-12)16(3)4/h15-18,21-28,37-38H,11-14H2,1-10H3/t21-,22-,23-,24-,25-,26-,27-,28-/m1/s1
InChIKeyBNLOHCHDKVVBTN-NHCFAQSESA-N
MW688.77 g/mol
LogP1.24
Rot. Bonds21

About [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate

[(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate (PubChem CID 163032563) has the molecular formula C32H52N2O14 and a molecular weight of 688.77 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate
PubChem CID163032563
Molecular FormulaC32H52N2O14
Molecular Weight688.77 g/mol
Exact Mass688.34
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate
SMILESC=N[C@@H](C(=O)O[C@H](COC(=O)[C@H](O)C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(=O)[C@H](O)C(C)C)OC(=O)[C@H](N=C)C(C)C)C(C)C
InChIInChI=1S/C32H52N2O14/c1-15(2)23(33-11)29(39)47-21(13-43-31(41)25(37)17(5)6)27(45-19(9)35)28(46-20(10)36)22(14-44-32(42)26(38)18(7)8)48-30(40)24(34-12)16(3)4/h15-18,21-28,37-38H,11-14H2,1-10H3/t21-,22-,23-,24-,25-,26-,27-,28-/m1/s1
InChIKeyBNLOHCHDKVVBTN-NHCFAQSESA-N
XLogP1.24
TPSA222.98 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate (CID 163032563) is [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate is C=N[C@@H](C(=O)O[C@H](COC(=O)[C@H](O)C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(=O)[C@H](O)C(C)C)OC(=O)[C@H](N=C)C(C)C)C(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate?
The InChIKey is BNLOHCHDKVVBTN-NHCFAQSESA-N. The full InChI is InChI=1S/C32H52N2O14/c1-15(2)23(33-11)29(39)47-21(13-43-31(41)25(37)17(5)6)27(45-19(9)35)28(46-20(10)36)22(14-44-32(42)26(38)18(7)8)48-30(40)24(34-12)16(3)4/h15-18,21-28,37-38H,11-14H2,1-10H3/t21-,22-,23-,24-,25-,26-,27-,28-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate has a molecular weight of 688.77 g/mol, XLogP of 1.24, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-1,6-bis[[(2R)-2-hydroxy-3-methylbutanoyl]oxy]-5-[(2R)-3-methyl-2-(methylideneamino)butanoyl]oxyhexan-2-yl] (2R)-3-methyl-2-(methylideneamino)butanoate is sourced from PubChem (CID 163032563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).