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

C37H40N6O4 — CID 130347662

IUPACmethyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ncccc1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40N6O4/c1-23-19-29-30(20-24(23)2)41-35(40-29)31-22-47-28(21-39-31)17-16-27-15-10-18-38-34(27)43-36(44)33(42-37(45)46-3)32(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-15,18-20,28,31-33,39H,16-17,21-22H2,1-3H3,(H,40,41)(H,42,45)(H,38,43,44)/t28-,31+,33?/m1/s1
InChIKeyUXMXPULYSSVFDK-HZPGTLKWSA-N
MW632.77 g/mol
LogP5.73
Rot. Bonds10

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

methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 130347662) has the molecular formula C37H40N6O4 and a molecular weight of 632.77 g/mol. Its IUPAC name is methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID130347662
Molecular FormulaC37H40N6O4
Molecular Weight632.77 g/mol
Exact Mass632.31
IUPAC Namemethyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ncccc1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40N6O4/c1-23-19-29-30(20-24(23)2)41-35(40-29)31-22-47-28(21-39-31)17-16-27-15-10-18-38-34(27)43-36(44)33(42-37(45)46-3)32(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-15,18-20,28,31-33,39H,16-17,21-22H2,1-3H3,(H,40,41)(H,42,45)(H,38,43,44)/t28-,31+,33?/m1/s1
InChIKeyUXMXPULYSSVFDK-HZPGTLKWSA-N
XLogP5.73
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 11330285
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CID 117879755
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CID 156136555
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CID 137631063
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CID 153378559
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CID 86578313
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CID 91810792
CID 91810792

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 130347662) is methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1ncccc1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is UXMXPULYSSVFDK-HZPGTLKWSA-N. The full InChI is InChI=1S/C37H40N6O4/c1-23-19-29-30(20-24(23)2)41-35(40-29)31-22-47-28(21-39-31)17-16-27-15-10-18-38-34(27)43-36(44)33(42-37(45)46-3)32(25-11-6-4-7-12-25)26-13-8-5-9-14-26/h4-15,18-20,28,31-33,39H,16-17,21-22H2,1-3H3,(H,40,41)(H,42,45)(H,38,43,44)/t28-,31+,33?/m1/s1.
What are the key properties of methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 632.77 g/mol, XLogP of 5.73, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[3-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-2-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 130347662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).