methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C31H40BN5O5 — CID 67522747

IUPACmethyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C#N)C[C@H]1C1=NCC(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)N1)C(C)C
InChIInChI=1S/C31H40BN5O5/c1-18(2)26(36-29(39)40-7)28(38)37-17-19(15-33)12-25(37)27-34-16-24(35-27)22-9-8-21-14-23(11-10-20(21)13-22)32-41-30(3,4)31(5,6)42-32/h8-11,13-14,18-19,24-26H,12,16-17H2,1-7H3,(H,34,35)(H,36,39)/t19-,24?,25+,26+/m1/s1
InChIKeyAWKRDWBNBFVJOI-DZGADHCOSA-N
MW573.50 g/mol
LogP3.30
Rot. Bonds6

About methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67522747) has the molecular formula C31H40BN5O5 and a molecular weight of 573.50 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67522747
Molecular FormulaC31H40BN5O5
Molecular Weight573.50 g/mol
Exact Mass573.31
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](C#N)C[C@H]1C1=NCC(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)N1)C(C)C
InChIInChI=1S/C31H40BN5O5/c1-18(2)26(36-29(39)40-7)28(38)37-17-19(15-33)12-25(37)27-34-16-24(35-27)22-9-8-21-14-23(11-10-20(21)13-22)32-41-30(3,4)31(5,6)42-32/h8-11,13-14,18-19,24-26H,12,16-17H2,1-7H3,(H,34,35)(H,36,39)/t19-,24?,25+,26+/m1/s1
InChIKeyAWKRDWBNBFVJOI-DZGADHCOSA-N
XLogP3.30
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-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,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67522747) is methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-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,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C#N)C[C@H]1C1=NCC(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)N1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AWKRDWBNBFVJOI-DZGADHCOSA-N. The full InChI is InChI=1S/C31H40BN5O5/c1-18(2)26(36-29(39)40-7)28(38)37-17-19(15-33)12-25(37)27-34-16-24(35-27)22-9-8-21-14-23(11-10-20(21)13-22)32-41-30(3,4)31(5,6)42-32/h8-11,13-14,18-19,24-26H,12,16-17H2,1-7H3,(H,34,35)(H,36,39)/t19-,24?,25+,26+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 573.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-4-cyano-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67522747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).