(2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide

C35H43N3O8 — CID 46936933

IUPAC(2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O)C(C)C
InChIInChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28-,29-,30-,31+,32+/m1/s1
InChIKeyVZNNJZGVQVNHCM-QRAMLNDPSA-N
MW633.74 g/mol
LogP1.54
Rot. Bonds15

About (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide

(2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide (PubChem CID 46936933) has the molecular formula C35H43N3O8 and a molecular weight of 633.74 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
PubChem CID46936933
Molecular FormulaC35H43N3O8
Molecular Weight633.74 g/mol
Exact Mass633.31
IUPAC Name(2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O)C(C)C
InChIInChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28-,29-,30-,31+,32+/m1/s1
InChIKeyVZNNJZGVQVNHCM-QRAMLNDPSA-N
XLogP1.54
TPSA166.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
The IUPAC name of (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide (CID 46936933) is (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide.
What is the SMILES notation for (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
The canonical SMILES for (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide is CNC(=O)[C@@H](NC(=O)[C@@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O)C(C)C.
What is the InChIKey of (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
The InChIKey is VZNNJZGVQVNHCM-QRAMLNDPSA-N. The full InChI is InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28-,29-,30-,31+,32+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide?
(2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide has a molecular weight of 633.74 g/mol, XLogP of 1.54, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-3,4-dihydroxy-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-bis(phenylmethoxy)hexanediamide is sourced from PubChem (CID 46936933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).