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

C20H24BrN3O4 — CID 140809200

IUPACmethyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC1(C2=NC=C(c3ccc(Br)cc3)C2)CC1)[C@@H](C)OC
InChIInChI=1S/C20H24BrN3O4/c1-12(27-2)17(23-19(26)28-3)18(25)24-20(8-9-20)16-10-14(11-22-16)13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H,23,26)(H,24,25)/t12-,17+/m1/s1
InChIKeyMTTLSFLYHUAYEY-PXAZEXFGSA-N
MW450.33 g/mol
LogP3.04
Rot. Bonds7

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

methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 140809200) has the molecular formula C20H24BrN3O4 and a molecular weight of 450.33 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID140809200
Molecular FormulaC20H24BrN3O4
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC Namemethyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC1(C2=NC=C(c3ccc(Br)cc3)C2)CC1)[C@@H](C)OC
InChIInChI=1S/C20H24BrN3O4/c1-12(27-2)17(23-19(26)28-3)18(25)24-20(8-9-20)16-10-14(11-22-16)13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H,23,26)(H,24,25)/t12-,17+/m1/s1
InChIKeyMTTLSFLYHUAYEY-PXAZEXFGSA-N
XLogP3.04
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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,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-[(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-[(2S,3R)-3-methoxy-1-oxo-1-[[1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]cyclopropyl]amino]butan-2-yl]carbamate
CID 140809150
methane;methyl N-[(2S,3R)-1-[[(1S)-1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]ethyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 157563679
methane;methyl N-[(3R)-1-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 157708131

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 140809200) is methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC1(C2=NC=C(c3ccc(Br)cc3)C2)CC1)[C@@H](C)OC.
What is the InChIKey of methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is MTTLSFLYHUAYEY-PXAZEXFGSA-N. The full InChI is InChI=1S/C20H24BrN3O4/c1-12(27-2)17(23-19(26)28-3)18(25)24-20(8-9-20)16-10-14(11-22-16)13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H,23,26)(H,24,25)/t12-,17+/m1/s1.
What are the key properties of methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 450.33 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-1-[[1-[4-(4-bromophenyl)-3H-pyrrol-2-yl]cyclopropyl]amino]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140809200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).