methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H28BrN3O4 — CID 140809148

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C22H28BrN3O4/c1-13(2)20(25-22(28)30-4)21(27)26-12-17(29-3)10-19(26)18-9-15(11-24-18)14-5-7-16(23)8-6-14/h5-8,11,13,17,19-20H,9-10,12H2,1-4H3,(H,25,28)/t17-,19-,20-/m0/s1
InChIKeyRBKFYYADRRRALC-IHPCNDPISA-N
MW478.39 g/mol
LogP3.63
Rot. Bonds6

About methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140809148) has the molecular formula C22H28BrN3O4 and a molecular weight of 478.39 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID140809148
Molecular FormulaC22H28BrN3O4
Molecular Weight478.39 g/mol
Exact Mass477.13
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C
InChIInChI=1S/C22H28BrN3O4/c1-13(2)20(25-22(28)30-4)21(27)26-12-17(29-3)10-19(26)18-9-15(11-24-18)14-5-7-16(23)8-6-14/h5-8,11,13,17,19-20H,9-10,12H2,1-4H3,(H,25,28)/t17-,19-,20-/m0/s1
InChIKeyRBKFYYADRRRALC-IHPCNDPISA-N
XLogP3.63
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromo-3-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809163
2-fluoroethyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160736423
methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(difluoromethoxy)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159502288
methyl N-[1-[(2E)-2-[1-[1-(4-bromophenyl)propylideneamino]-2-methylbutylidene]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90922305
methyl N-[1-[(2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91290372
methyl N-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate
CID 140809105
methyl N-[(2S,3R)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809108
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809119
methyl N-[(2S,3R)-1-[(2S)-2-[3-(4-bromophenyl)-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809126
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 140809131
methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
CID 140809147
methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 140809180

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140809148) is methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RBKFYYADRRRALC-IHPCNDPISA-N. The full InChI is InChI=1S/C22H28BrN3O4/c1-13(2)20(25-22(28)30-4)21(27)26-12-17(29-3)10-19(26)18-9-15(11-24-18)14-5-7-16(23)8-6-14/h5-8,11,13,17,19-20H,9-10,12H2,1-4H3,(H,25,28)/t17-,19-,20-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 478.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140809148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).