ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C30H48BrN3O5 — CID 144634240

IUPACethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC/C=C(\N/C(=C/CC)C1CC2(CN1C(=O)C(NC(=O)OC)C(C)C)OCCO2)c1ccc(Br)cc1.CC.CC
InChIInChI=1S/C26H36BrN3O5.2C2H6/c1-6-8-21(28-20(7-2)18-9-11-19(27)12-10-18)22-15-26(34-13-14-35-26)16-30(22)24(31)23(17(3)4)29-25(32)33-5;2*1-2/h7-12,17,22-23,28H,6,13-16H2,1-5H3,(H,29,32);2*1-2H3/b20-7-,21-8+;;
InChIKeyRQKCQFFZNYMTDJ-GWZOOSKXSA-N
MW610.63 g/mol
LogP6.47
Rot. Bonds8

About ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144634240) has the molecular formula C30H48BrN3O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID144634240
Molecular FormulaC30H48BrN3O5
Molecular Weight610.63 g/mol
Exact Mass609.28
IUPAC Nameethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC/C=C(\N/C(=C/CC)C1CC2(CN1C(=O)C(NC(=O)OC)C(C)C)OCCO2)c1ccc(Br)cc1.CC.CC
InChIInChI=1S/C26H36BrN3O5.2C2H6/c1-6-8-21(28-20(7-2)18-9-11-19(27)12-10-18)22-15-26(34-13-14-35-26)16-30(22)24(31)23(17(3)4)29-25(32)33-5;2*1-2/h7-12,17,22-23,28H,6,13-16H2,1-5H3,(H,29,32);2*1-2H3/b20-7-,21-8+;;
InChIKeyRQKCQFFZNYMTDJ-GWZOOSKXSA-N
XLogP6.47
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl (S)-1-((S)-8-(2-(4-bromophenyl)-2-oxoethylcarbamoyl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methyl-1-oxobutan-2-ylcarbamate
CID 86670838
methyl N-[1-[8-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123811590
methyl N-[2-[8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
CID 129018904
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-1lambda3-broma-3-azacyclopenta-1,4-dien-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 140809157
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
methyl N-[(2S)-1-[(2S,4S)-2-[(2R)-5-(4-bromophenyl)-2,3-dihydro-1H-pyrrol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144090438
methyl N-[(2S)-1-[(2S)-2-[[[(Z)-1-(4-bromophenyl)-2-(methylamino)ethenyl]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144148414
methyl N-[(2S)-1-[(2R)-2-[6-(4-bromophenyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-c]pyrrol-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144904057
8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde
CID 155053405
methyl N-[(2S)-1-[(8S)-8-[N-[(E)-2-(4-bromophenyl)pent-1-enyl]-C-methylcarbonimidoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158927608
methane;methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-1lambda3-broma-3-azacyclopenta-1,4-dien-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 160014545
methyl N-[(2S)-1-[(2S)-2-[4-(4-bromophenyl)-2-methyl-1,3-dihydroimidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163894375

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144634240) is ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C/C=C(\N/C(=C/CC)C1CC2(CN1C(=O)C(NC(=O)OC)C(C)C)OCCO2)c1ccc(Br)cc1.CC.CC.
What is the InChIKey of ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RQKCQFFZNYMTDJ-GWZOOSKXSA-N. The full InChI is InChI=1S/C26H36BrN3O5.2C2H6/c1-6-8-21(28-20(7-2)18-9-11-19(27)12-10-18)22-15-26(34-13-14-35-26)16-30(22)24(31)23(17(3)4)29-25(32)33-5;2*1-2/h7-12,17,22-23,28H,6,13-16H2,1-5H3,(H,29,32);2*1-2H3/b20-7-,21-8+;;.
What are the key properties of ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 610.63 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[1-[8-[(E)-1-[[(Z)-1-(4-bromophenyl)prop-1-enyl]amino]but-1-enyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144634240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).