N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide

C21H28BrN3O6 — CID 7049368

IUPACN-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)N[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C21H28BrN3O6/c1-10(2)6-16(19(23)28)25-20(29)11-7-15(18(27)17(26)8-11)24-21(30)13-9-12(31-3)4-5-14(13)22/h4-5,7,9-10,15-18,26-27H,6,8H2,1-3H3,(H2,23,28)(H,24,30)(H,25,29)/t15-,16-,17-,18-/m1/s1
InChIKeyWEGUKTJLERYARR-BRSBDYLESA-N
MW498.37 g/mol
LogP0.62
Rot. Bonds8

About N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide

N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide (PubChem CID 7049368) has the molecular formula C21H28BrN3O6 and a molecular weight of 498.37 g/mol. Its IUPAC name is N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide
PubChem CID7049368
Molecular FormulaC21H28BrN3O6
Molecular Weight498.37 g/mol
Exact Mass497.12
IUPAC NameN-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)N[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C21H28BrN3O6/c1-10(2)6-16(19(23)28)25-20(29)11-7-15(18(27)17(26)8-11)24-21(30)13-9-12(31-3)4-5-14(13)22/h4-5,7,9-10,15-18,26-27H,6,8H2,1-3H3,(H2,23,28)(H,24,30)(H,25,29)/t15-,16-,17-,18-/m1/s1
InChIKeyWEGUKTJLERYARR-BRSBDYLESA-N
XLogP0.62
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide with MolForge

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Related Compounds

N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]furan-2-carboxamide
CID 7050082
[3-[(1-amino-1-oxopropan-2-yl)carbamoyl]-5-[(2-bromo-5-methoxybenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
CID 3740579
N-(1-amino-4-methyl-1-oxopentan-2-yl)-4,5-dihydroxy-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexene-1-carboxamide
CID 4650791
[3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-5-[(2-bromobenzoyl)amino]-6-hydroxycyclohex-3-en-1-yl] N-phenylcarbamate
CID 3748586
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]piperidine-4-carboxamide
CID 7050090
[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[(2-bromobenzoyl)amino]-6-(prop-2-enylcarbamoyloxy)cyclohex-3-en-1-yl] N-prop-2-enylcarbamate
CID 7134240
(3R,4R,5R)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(2-bromo-5-fluorophenoxy)-4,5-dihydroxycyclohexene-1-carboxamide
CID 7134250
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methoxypropanoate
CID 75448580
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764
(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115412933
[(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
CID 11882004
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4,5-dihydroxy-3-(4-methoxyphenoxy)cyclohexene-1-carboxamide
CID 3710289

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide?
The IUPAC name of N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide (CID 7049368) is N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide.
What is the SMILES notation for N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide?
The canonical SMILES for N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide is COc1ccc(Br)c(C(=O)N[C@@H]2C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide?
The InChIKey is WEGUKTJLERYARR-BRSBDYLESA-N. The full InChI is InChI=1S/C21H28BrN3O6/c1-10(2)6-16(19(23)28)25-20(29)11-7-15(18(27)17(26)8-11)24-21(30)13-9-12(31-3)4-5-14(13)22/h4-5,7,9-10,15-18,26-27H,6,8H2,1-3H3,(H2,23,28)(H,24,30)(H,25,29)/t15-,16-,17-,18-/m1/s1.
What are the key properties of N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide?
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide has a molecular weight of 498.37 g/mol, XLogP of 0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]-2-bromo-5-methoxybenzamide is sourced from PubChem (CID 7049368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).