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

C22H28BrN3O5 — CID 140809108

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C22H28BrN3O5/c1-13(29-2)20(25-22(28)31-4)21(27)26-12-17(30-3)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)/t13-,17+,19+,20+/m1/s1
InChIKeyPJCYEGAJTOTOED-IKTSWFPUSA-N
MW494.39 g/mol
LogP3.01
Rot. Bonds7

About 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

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 (PubChem CID 140809108) has the molecular formula C22H28BrN3O5 and a molecular weight of 494.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID140809108
Molecular FormulaC22H28BrN3O5
Molecular Weight494.39 g/mol
Exact Mass493.12
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)[C@@H](C)OC
InChIInChI=1S/C22H28BrN3O5/c1-13(29-2)20(25-22(28)31-4)21(27)26-12-17(30-3)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)/t13-,17+,19+,20+/m1/s1
InChIKeyPJCYEGAJTOTOED-IKTSWFPUSA-N
XLogP3.01
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-[(1S)-2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]carbamate
CID 140809105
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-[(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
methyl N-[2-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 140809180
methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 140809200
methyl N-[(2S)-1-[(8S)-8-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1)[C@@H](C)OC.
What is the InChIKey of 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?
The InChIKey is PJCYEGAJTOTOED-IKTSWFPUSA-N. The full InChI is InChI=1S/C22H28BrN3O5/c1-13(29-2)20(25-22(28)31-4)21(27)26-12-17(30-3)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)/t13-,17+,19+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 494.39 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140809108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).