methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate

C33H42BN3O5 — CID 140662125

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C
InChIInChI=1S/C33H42BN3O5/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39)/t27-,28-/m0/s1
InChIKeyDZZUMWTVIDKZNY-NSOVKSMOSA-N
MW571.53 g/mol
LogP5.09
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate (PubChem CID 140662125) has the molecular formula C33H42BN3O5 and a molecular weight of 571.53 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
PubChem CID140662125
Molecular FormulaC33H42BN3O5
Molecular Weight571.53 g/mol
Exact Mass571.32
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C
InChIInChI=1S/C33H42BN3O5/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39)/t27-,28-/m0/s1
InChIKeyDZZUMWTVIDKZNY-NSOVKSMOSA-N
XLogP5.09
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 157723871
methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 157912474
tert-butyl (2S)-2-[4-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 158397180
methyl N-[(2S)-1-[(6S)-6-[4-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159226917
tert-butyl (2S)-2-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 161006982
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58310338
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)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58475073
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
[(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)-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
CID 91439207
CID 91439207

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate (CID 140662125) is methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?
The InChIKey is DZZUMWTVIDKZNY-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H42BN3O5/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39)/t27-,28-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate has a molecular weight of 571.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate is sourced from PubChem (CID 140662125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).