tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate

C35H44N2O4 — CID 91004937

IUPACtert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=C[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C35H44N2O4/c1-34(2,3)40-32(38)36-30(24-27-16-10-7-11-17-27)22-23-31(25-28-18-12-8-13-19-28)37(33(39)41-35(4,5)6)26-29-20-14-9-15-21-29/h7-23,30-31H,24-26H2,1-6H3,(H,36,38)/t30-,31-/m1/s1
InChIKeyMHENLUKFXFRHBZ-FIRIVFDPSA-N
MW556.75 g/mol
LogP7.73
Rot. Bonds10

About tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate

tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate (PubChem CID 91004937) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
PubChem CID91004937
Molecular FormulaC35H44N2O4
Molecular Weight556.75 g/mol
Exact Mass556.33
IUPAC Nametert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=C[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C35H44N2O4/c1-34(2,3)40-32(38)36-30(24-27-16-10-7-11-17-27)22-23-31(25-28-18-12-8-13-19-28)37(33(39)41-35(4,5)6)26-29-20-14-9-15-21-29/h7-23,30-31H,24-26H2,1-6H3,(H,36,38)/t30-,31-/m1/s1
InChIKeyMHENLUKFXFRHBZ-FIRIVFDPSA-N
XLogP7.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 69430453
methyl (2E,4E,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-2,4-dienoate
CID 10404455
tert-butyl N-[(E)-5,5-dibenzyl-6-hydroxy-1-phenylhex-3-en-2-yl]carbamate
CID 15194993
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-[(2S)-5-oxo-1-phenyl-5-(2-pyrrolidin-1-ylethylamino)pent-3-en-2-yl]carbamate
CID 69429561
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate (CID 91004937) is tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=C[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate?
The InChIKey is MHENLUKFXFRHBZ-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H44N2O4/c1-34(2,3)40-32(38)36-30(24-27-16-10-7-11-17-27)22-23-31(25-28-18-12-8-13-19-28)37(33(39)41-35(4,5)6)26-29-20-14-9-15-21-29/h7-23,30-31H,24-26H2,1-6H3,(H,36,38)/t30-,31-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate?
tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate has a molecular weight of 556.75 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate is sourced from PubChem (CID 91004937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).