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

C21H26BrN3O4 — CID 140809224

IUPACmethyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C21H26BrN3O4/c1-13(28-2)19(24-21(27)29-3)20(26)25-10-4-5-18(25)17-11-15(12-23-17)14-6-8-16(22)9-7-14/h6-9,12-13,18-19H,4-5,10-11H2,1-3H3,(H,24,27)/t13-,18+,19+/m1/s1
InChIKeyGEHGZYXOOKSPOB-VMDGZTHMSA-N
MW464.36 g/mol
LogP3.39
Rot. Bonds6

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

methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 140809224) has the molecular formula C21H26BrN3O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID140809224
Molecular FormulaC21H26BrN3O4
Molecular Weight464.36 g/mol
Exact Mass463.11
IUPAC Namemethyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C21H26BrN3O4/c1-13(28-2)19(24-21(27)29-3)20(26)25-10-4-5-18(25)17-11-15(12-23-17)14-6-8-16(22)9-7-14/h6-9,12-13,18-19H,4-5,10-11H2,1-3H3,(H,24,27)/t13-,18+,19+/m1/s1
InChIKeyGEHGZYXOOKSPOB-VMDGZTHMSA-N
XLogP3.39
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3-methoxy-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 140809124
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 140809224) is methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is GEHGZYXOOKSPOB-VMDGZTHMSA-N. The full InChI is InChI=1S/C21H26BrN3O4/c1-13(28-2)19(24-21(27)29-3)20(26)25-10-4-5-18(25)17-11-15(12-23-17)14-6-8-16(22)9-7-14/h6-9,12-13,18-19H,4-5,10-11H2,1-3H3,(H,24,27)/t13-,18+,19+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 464.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140809224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).