tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate

C38H50N2O9 — CID 170081301

IUPACtert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate
SMILESC[C@@H](O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H50N2O9/c1-28(41)38(45,27-46-24-29-14-8-5-9-15-29)34(48-26-31-18-12-7-13-19-31)33(47-25-30-16-10-6-11-17-30)32(42)35(43)39-20-22-40(23-21-39)36(44)49-37(2,3)4/h5-19,28,32-34,41-42,45H,20-27H2,1-4H3/t28-,32-,33-,34+,38-/m1/s1
InChIKeyQNELAUBQQLQEHK-LFZQUHGESA-N
MW678.82 g/mol
LogP3.93
Rot. Bonds15

About tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate (PubChem CID 170081301) has the molecular formula C38H50N2O9 and a molecular weight of 678.82 g/mol. Its IUPAC name is tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate
PubChem CID170081301
Molecular FormulaC38H50N2O9
Molecular Weight678.82 g/mol
Exact Mass678.35
IUPAC Nametert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate
SMILESC[C@@H](O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H50N2O9/c1-28(41)38(45,27-46-24-29-14-8-5-9-15-29)34(48-26-31-18-12-7-13-19-31)33(47-25-30-16-10-6-11-17-30)32(42)35(43)39-20-22-40(23-21-39)36(44)49-37(2,3)4/h5-19,28,32-34,41-42,45H,20-27H2,1-4H3/t28-,32-,33-,34+,38-/m1/s1
InChIKeyQNELAUBQQLQEHK-LFZQUHGESA-N
XLogP3.93
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.82
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-1-[4-(1,1-diphenylethyl)piperazin-1-yl]-5,6-dihydroxy-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptan-1-one
CID 170080937
(2R,3R,4S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-1-one
CID 166937587
tert-butyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate
CID 102417588
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
(2R,3S,4S,5S)-5-hydroxy-1-(4-methylpiperazin-1-yl)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)heptane-1,6-dione
CID 163660245
[(2R,3S,4S,5R,6R)-5,6-dihydroxy-1-oxo-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1-piperazin-1-ylheptan-2-yl] methanesulfonate
CID 162716378
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-(4-hydroxy-5-phenylmethoxypent-1-enyl)piperidine-1-carboxylate
CID 123743477
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate (CID 170081301) is tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate is C[C@@H](O)[C@](O)(COCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate?
The InChIKey is QNELAUBQQLQEHK-LFZQUHGESA-N. The full InChI is InChI=1S/C38H50N2O9/c1-28(41)38(45,27-46-24-29-14-8-5-9-15-29)34(48-26-31-18-12-7-13-19-31)33(47-25-30-16-10-6-11-17-30)32(42)35(43)39-20-22-40(23-21-39)36(44)49-37(2,3)4/h5-19,28,32-34,41-42,45H,20-27H2,1-4H3/t28-,32-,33-,34+,38-/m1/s1.
What are the key properties of tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate has a molecular weight of 678.82 g/mol, XLogP of 3.93, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,3R,4S,5R,6R)-2,5,6-trihydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)heptanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170081301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).