methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H40N6O4 — CID 118163275

IUPACmethyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40N6O4/c1-23-18-29-30(19-24(23)2)41-35(40-29)32-22-47-28(20-39-32)15-14-25-16-17-38-21-31(25)42-36(44)34(43-37(45)46-3)33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-13,16-19,21,28,32-34,39H,14-15,20,22H2,1-3H3,(H,40,41)(H,42,44)(H,43,45)/t28-,32+,34+/m1/s1
InChIKeyBCPPNZYDGCWDGO-BPXOLTOFSA-N
MW632.77 g/mol
LogP5.73
Rot. Bonds10

About methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118163275) has the molecular formula C37H40N6O4 and a molecular weight of 632.77 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID118163275
Molecular FormulaC37H40N6O4
Molecular Weight632.77 g/mol
Exact Mass632.31
IUPAC Namemethyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H40N6O4/c1-23-18-29-30(19-24(23)2)41-35(40-29)32-22-47-28(20-39-32)15-14-25-16-17-38-21-31(25)42-36(44)34(43-37(45)46-3)33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-13,16-19,21,28,32-34,39H,14-15,20,22H2,1-3H3,(H,40,41)(H,42,44)(H,43,45)/t28-,32+,34+/m1/s1
InChIKeyBCPPNZYDGCWDGO-BPXOLTOFSA-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-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-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-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118163275) is methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cnccc1CC[C@@H]1CN[C@H](c2nc3cc(C)c(C)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is BCPPNZYDGCWDGO-BPXOLTOFSA-N. The full InChI is InChI=1S/C37H40N6O4/c1-23-18-29-30(19-24(23)2)41-35(40-29)32-22-47-28(20-39-32)15-14-25-16-17-38-21-31(25)42-36(44)34(43-37(45)46-3)33(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-13,16-19,21,28,32-34,39H,14-15,20,22H2,1-3H3,(H,40,41)(H,42,44)(H,43,45)/t28-,32+,34+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-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-[(2S)-1-[[4-[2-[(2R,5R)-5-(5,6-dimethyl-1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118163275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).