methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C19H25BrN4O3 — CID 67522731

IUPACmethyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC1(C2=NCC(c3ccc(Br)cc3)N2)CC1)C(C)C
InChIInChI=1S/C19H25BrN4O3/c1-11(2)15(23-18(26)27-3)16(25)24-19(8-9-19)17-21-10-14(22-17)12-4-6-13(20)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3,(H,21,22)(H,23,26)(H,24,25)/t14?,15-/m0/s1
InChIKeyAEIJPYHVJGPAPS-LOACHALJSA-N
MW437.34 g/mol
LogP2.52
Rot. Bonds6

About methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67522731) has the molecular formula C19H25BrN4O3 and a molecular weight of 437.34 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67522731
Molecular FormulaC19H25BrN4O3
Molecular Weight437.34 g/mol
Exact Mass436.11
IUPAC Namemethyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC1(C2=NCC(c3ccc(Br)cc3)N2)CC1)C(C)C
InChIInChI=1S/C19H25BrN4O3/c1-11(2)15(23-18(26)27-3)16(25)24-19(8-9-19)17-21-10-14(22-17)12-4-6-13(20)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3,(H,21,22)(H,23,26)(H,24,25)/t14?,15-/m0/s1
InChIKeyAEIJPYHVJGPAPS-LOACHALJSA-N
XLogP2.52
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67522731) is methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC1(C2=NCC(c3ccc(Br)cc3)N2)CC1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AEIJPYHVJGPAPS-LOACHALJSA-N. The full InChI is InChI=1S/C19H25BrN4O3/c1-11(2)15(23-18(26)27-3)16(25)24-19(8-9-19)17-21-10-14(22-17)12-4-6-13(20)7-5-12/h4-7,11,14-15H,8-10H2,1-3H3,(H,21,22)(H,23,26)(H,24,25)/t14?,15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 437.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[1-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]cyclopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67522731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).