tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate

C28H40N2O6 — CID 10255433

IUPACtert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(18-20-15-11-8-12-16-20)30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1
InChIKeyXEFORNHNQOHGSE-ZJZGAYNASA-N
MW500.64 g/mol
LogP3.98
Rot. Bonds9

About tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 10255433) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID10255433
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Nametert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(18-20-15-11-8-12-16-20)30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1
InChIKeyXEFORNHNQOHGSE-ZJZGAYNASA-N
XLogP3.98
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate (CID 10255433) is tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is XEFORNHNQOHGSE-ZJZGAYNASA-N. The full InChI is InChI=1S/C28H40N2O6/c1-27(2,3)35-25(33)29-21(17-19-13-9-7-10-14-19)23(31)24(32)22(18-20-15-11-8-12-16-20)30-26(34)36-28(4,5)6/h7-16,21-24,31-32H,17-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 500.64 g/mol, XLogP of 3.98, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 10255433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).