(2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

C22H26BrN3OS — CID 67298277

IUPAC(2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCc1ccsc1[C@@H](N[C@@H](CC(C)C)C(=O)NC1(C#N)CC1)c1ccc(Br)cc1
InChIInChI=1S/C22H26BrN3OS/c1-14(2)12-18(21(27)26-22(13-24)9-10-22)25-19(20-15(3)8-11-28-20)16-4-6-17(23)7-5-16/h4-8,11,14,18-19,25H,9-10,12H2,1-3H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyLUCHBFJIHWLIFW-OALUTQOASA-N
MW460.44 g/mol
LogP5.09
Rot. Bonds8

About (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

(2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (PubChem CID 67298277) has the molecular formula C22H26BrN3OS and a molecular weight of 460.44 g/mol. Its IUPAC name is (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
PubChem CID67298277
Molecular FormulaC22H26BrN3OS
Molecular Weight460.44 g/mol
Exact Mass459.10
IUPAC Name(2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCc1ccsc1[C@@H](N[C@@H](CC(C)C)C(=O)NC1(C#N)CC1)c1ccc(Br)cc1
InChIInChI=1S/C22H26BrN3OS/c1-14(2)12-18(21(27)26-22(13-24)9-10-22)25-19(20-15(3)8-11-28-20)16-4-6-17(23)7-5-16/h4-8,11,14,18-19,25H,9-10,12H2,1-3H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyLUCHBFJIHWLIFW-OALUTQOASA-N
XLogP5.09
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298627
(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298518
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
CID 87345222
(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 59715490
(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677107
2-[(7-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677250
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
CID 166677303
7-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]dibenzofuran-2-carboxylic acid
CID 163770911
(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86590551
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(trifluoromethyl)dibenzofuran-3-yl]ethyl]amino]pentanamide
CID 156807179
[7-bromo-2-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-9H-carbazol-1-yl] 2,2,2-trifluoroacetate
CID 175300377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (CID 67298277) is (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is Cc1ccsc1[C@@H](N[C@@H](CC(C)C)C(=O)NC1(C#N)CC1)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The InChIKey is LUCHBFJIHWLIFW-OALUTQOASA-N. The full InChI is InChI=1S/C22H26BrN3OS/c1-14(2)12-18(21(27)26-22(13-24)9-10-22)25-19(20-15(3)8-11-28-20)16-4-6-17(23)7-5-16/h4-8,11,14,18-19,25H,9-10,12H2,1-3H3,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
(2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide has a molecular weight of 460.44 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(S)-(4-bromophenyl)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is sourced from PubChem (CID 67298277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).