methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H39N5O6S — CID 130347453

IUPACmethyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N5O6S/c1-47-37(44)42-34(33(25-12-5-3-6-13-25)26-14-7-4-8-15-26)36(43)41-29-16-10-9-11-24(29)17-18-27-22-38-32(23-48-27)35-39-30-20-19-28(49(2,45)46)21-31(30)40-35/h3-16,19-21,27,32-34,38H,17-18,22-23H2,1-2H3,(H,39,40)(H,41,43)(H,42,44)/t27-,32+,34?/m1/s1
InChIKeyGIOQLLIRKRKZHA-TZTJAVNLSA-N
MW681.82 g/mol
LogP5.12
Rot. Bonds11

About methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 130347453) has the molecular formula C37H39N5O6S and a molecular weight of 681.82 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID130347453
Molecular FormulaC37H39N5O6S
Molecular Weight681.82 g/mol
Exact Mass681.26
IUPAC Namemethyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N5O6S/c1-47-37(44)42-34(33(25-12-5-3-6-13-25)26-14-7-4-8-15-26)36(43)41-29-16-10-9-11-24(29)17-18-27-22-38-32(23-48-27)35-39-30-20-19-28(49(2,45)46)21-31(30)40-35/h3-16,19-21,27,32-34,38H,17-18,22-23H2,1-2H3,(H,39,40)(H,41,43)(H,42,44)/t27-,32+,34?/m1/s1
InChIKeyGIOQLLIRKRKZHA-TZTJAVNLSA-N
XLogP5.12
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 130347453) is methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](c2nc3ccc(S(C)(=O)=O)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is GIOQLLIRKRKZHA-TZTJAVNLSA-N. The full InChI is InChI=1S/C37H39N5O6S/c1-47-37(44)42-34(33(25-12-5-3-6-13-25)26-14-7-4-8-15-26)36(43)41-29-16-10-9-11-24(29)17-18-27-22-38-32(23-48-27)35-39-30-20-19-28(49(2,45)46)21-31(30)40-35/h3-16,19-21,27,32-34,38H,17-18,22-23H2,1-2H3,(H,39,40)(H,41,43)(H,42,44)/t27-,32+,34?/m1/s1.
What are the key properties of methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 681.82 g/mol, XLogP of 5.12, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-[(2R,5R)-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 130347453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).