tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate

C40H51N5O5 — CID 6439337

IUPACtert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate
SMILESCCC(C)C(NC(=O)[C@H](C/C=C/c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27?,30-,33+,34+,36?/m1/s1
InChIKeyXETIIHXJGVJJAT-NODMNJIGSA-N
MW681.88 g/mol
LogP6.32
Rot. Bonds16

About tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate

tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate (PubChem CID 6439337) has the molecular formula C40H51N5O5 and a molecular weight of 681.88 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate
PubChem CID6439337
Molecular FormulaC40H51N5O5
Molecular Weight681.88 g/mol
Exact Mass681.39
IUPAC Nametert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate
SMILESCCC(C)C(NC(=O)[C@H](C/C=C/c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27?,30-,33+,34+,36?/m1/s1
InChIKeyXETIIHXJGVJJAT-NODMNJIGSA-N
XLogP6.32
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate (CID 6439337) is tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate is CCC(C)C(NC(=O)[C@H](C/C=C/c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate?
The InChIKey is XETIIHXJGVJJAT-NODMNJIGSA-N. The full InChI is InChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27?,30-,33+,34+,36?/m1/s1.
What are the key properties of tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate?
tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate has a molecular weight of 681.88 g/mol, XLogP of 6.32, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S,3S,5R)-5-[[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloct-7-en-2-yl]carbamate is sourced from PubChem (CID 6439337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).