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

C30H39BN4O5 — CID 86670852

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)=N1)C(C)C
InChIInChI=1S/C30H39BN4O5/c1-18(2)25(34-28(37)38-7)27(36)35-14-8-9-24(35)26-32-17-23(33-26)21-11-10-20-16-22(13-12-19(20)15-21)31-39-29(3,4)30(5,6)40-31/h10-13,15-16,18,24-25H,8-9,14,17H2,1-7H3,(H,34,37)/t24-,25-/m0/s1
InChIKeyJOVUPXFOUZIIIA-DQEYMECFSA-N
MW546.48 g/mol
LogP3.71
Rot. Bonds6

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 86670852) has the molecular formula C30H39BN4O5 and a molecular weight of 546.48 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID86670852
Molecular FormulaC30H39BN4O5
Molecular Weight546.48 g/mol
Exact Mass546.30
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NCC(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)=N1)C(C)C
InChIInChI=1S/C30H39BN4O5/c1-18(2)25(34-28(37)38-7)27(36)35-14-8-9-24(35)26-32-17-23(33-26)21-11-10-20-16-22(13-12-19(20)15-21)31-39-29(3,4)30(5,6)40-31/h10-13,15-16,18,24-25H,8-9,14,17H2,1-7H3,(H,34,37)/t24-,25-/m0/s1
InChIKeyJOVUPXFOUZIIIA-DQEYMECFSA-N
XLogP3.71
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58315884
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58545528
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
methyl N-[(2S)-1-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68337171
methyl N-[(2S)-1-[(2S,5R)-2-[5-[6-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-4,5-dimethylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 68337473
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[6-[4-[2-[4-(3-methylbutanoylamino)butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 68337556
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[6-[2-[(2S,4R,5R)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]-4,5-dimethylpyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 68337702
methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70649243
[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
CID 70664048
methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-formamido-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 88529337
methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90887665
methyl N-[1-[2-[5-(6-ethynylnaphthalen-2-yl)-3,4-dihydro-2H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91410407

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 86670852) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[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)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is JOVUPXFOUZIIIA-DQEYMECFSA-N. The full InChI is InChI=1S/C30H39BN4O5/c1-18(2)25(34-28(37)38-7)27(36)35-14-8-9-24(35)26-32-17-23(33-26)21-11-10-20-16-22(13-12-19(20)15-21)31-39-29(3,4)30(5,6)40-31/h10-13,15-16,18,24-25H,8-9,14,17H2,1-7H3,(H,34,37)/t24-,25-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 546.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 86670852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).