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

C23H29N5O4 — CID 58316289

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C)c3oc(C)nc23)[nH]1)C(C)C
InChIInChI=1S/C23H29N5O4/c1-12(2)18(27-23(30)31-5)22(29)28-10-6-7-17(28)21-24-11-16(26-21)15-9-8-13(3)20-19(15)25-14(4)32-20/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,24,26)(H,27,30)/t17-,18-/m0/s1
InChIKeyHLUIMPZZWLXSTC-ROUUACIJSA-N
MW439.52 g/mol
LogP3.88
Rot. Bonds5

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

methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316289) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58316289
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C)c3oc(C)nc23)[nH]1)C(C)C
InChIInChI=1S/C23H29N5O4/c1-12(2)18(27-23(30)31-5)22(29)28-10-6-7-17(28)21-24-11-16(26-21)15-9-8-13(3)20-19(15)25-14(4)32-20/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,24,26)(H,27,30)/t17-,18-/m0/s1
InChIKeyHLUIMPZZWLXSTC-ROUUACIJSA-N
XLogP3.88
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316289) is methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C)c3oc(C)nc23)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HLUIMPZZWLXSTC-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-12(2)18(27-23(30)31-5)22(29)28-10-6-7-17(28)21-24-11-16(26-21)15-9-8-13(3)20-19(15)25-14(4)32-20/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,24,26)(H,27,30)/t17-,18-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 439.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-(2,7-dimethyl-1,3-benzoxazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).