methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C22H27N5O4 — CID 58316107

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C)c3ocnc23)[nH]1)C(C)C
InChIInChI=1S/C22H27N5O4/c1-12(2)17(26-22(29)30-4)21(28)27-9-5-6-16(27)20-23-10-15(25-20)14-8-7-13(3)19-18(14)24-11-31-19/h7-8,10-12,16-17H,5-6,9H2,1-4H3,(H,23,25)(H,26,29)/t16-,17-/m0/s1
InChIKeyIDNMTIXWNBHLEU-IRXDYDNUSA-N
MW425.49 g/mol
LogP3.57
Rot. Bonds5

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58316107) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID58316107
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C)c3ocnc23)[nH]1)C(C)C
InChIInChI=1S/C22H27N5O4/c1-12(2)17(26-22(29)30-4)21(28)27-9-5-6-16(27)20-23-10-15(25-20)14-8-7-13(3)19-18(14)24-11-31-19/h7-8,10-12,16-17H,5-6,9H2,1-4H3,(H,23,25)(H,26,29)/t16-,17-/m0/s1
InChIKeyIDNMTIXWNBHLEU-IRXDYDNUSA-N
XLogP3.57
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58316107) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C)c3ocnc23)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is IDNMTIXWNBHLEU-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-12(2)17(26-22(29)30-4)21(28)27-9-5-6-16(27)20-23-10-15(25-20)14-8-7-13(3)19-18(14)24-11-31-19/h7-8,10-12,16-17H,5-6,9H2,1-4H3,(H,23,25)(H,26,29)/t16-,17-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-(7-methyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).