cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide

C16H22BrN3O2 — CID 124873357

IUPACcis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCC[C@@H]1N[C@@H](C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H22BrN3O2/c1-10(15(21)20-12-6-3-5-11(17)9-12)19-14-8-4-7-13(14)16(22)18-2/h3,5-6,9-10,13-14,19H,4,7-8H2,1-2H3,(H,18,22)(H,20,21)/t10-,13+,14-/m0/s1
InChIKeyAPKYRFYTMVMISX-GDLCADMTSA-N
MW368.28 g/mol
LogP2.28
Rot. Bonds5

About cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide

cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide (PubChem CID 124873357) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide
PubChem CID124873357
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Namecis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCC[C@@H]1N[C@@H](C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H22BrN3O2/c1-10(15(21)20-12-6-3-5-11(17)9-12)19-14-8-4-7-13(14)16(22)18-2/h3,5-6,9-10,13-14,19H,4,7-8H2,1-2H3,(H,18,22)(H,20,21)/t10-,13+,14-/m0/s1
InChIKeyAPKYRFYTMVMISX-GDLCADMTSA-N
XLogP2.28
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,3-dimethylcyclohexyl)amino]-N-(3-methylphenyl)propanamide
CID 73147099
(2S)-2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-N-(3-methylphenyl)propanamide
CID 11939515
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
methyl N-[3-[[2-(methylcarbamoyl)cyclopentyl]carbamoyl]phenyl]carbamate
CID 75395789
(2R)-2-(3-bromoanilino)-N-(3-methylphenyl)propanamide
CID 2464663
(2R)-N-(3-bromophenyl)-2-[[1-(2-methoxyethyl)piperidin-4-yl]amino]propanamide
CID 96517354
cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide
CID 100613905
2-bromo-N-(3-bromophenyl)-3-methylbutanamide
CID 24698066
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9038662
methyl (2R)-3-(3-bromoanilino)-2-cyclopentyl-3-oxopropanoate
CID 1331267
(2S)-N-(3-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]propanamide
CID 41330687

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide (CID 124873357) is cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide is CNC(=O)[C@@H]1CCC[C@@H]1N[C@@H](C)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide?
The InChIKey is APKYRFYTMVMISX-GDLCADMTSA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-10(15(21)20-12-6-3-5-11(17)9-12)19-14-8-4-7-13(14)16(22)18-2/h3,5-6,9-10,13-14,19H,4,7-8H2,1-2H3,(H,18,22)(H,20,21)/t10-,13+,14-/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide?
cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide has a molecular weight of 368.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 124873357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).