(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

C21H24BrN3OS — CID 67298518

IUPAC(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1ccsc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24BrN3OS/c1-14(2)11-18(20(26)25-21(13-23)8-9-21)24-19(16-7-10-27-12-16)15-3-5-17(22)6-4-15/h3-7,10,12,14,18-19,24H,8-9,11H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyQLTLDAYQZVLAND-OALUTQOASA-N
MW446.41 g/mol
LogP4.78
Rot. Bonds8

About (2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (PubChem CID 67298518) has the molecular formula C21H24BrN3OS and a molecular weight of 446.41 g/mol. Its IUPAC name is (2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
PubChem CID67298518
Molecular FormulaC21H24BrN3OS
Molecular Weight446.41 g/mol
Exact Mass445.08
IUPAC Name(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1ccsc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H24BrN3OS/c1-14(2)11-18(20(26)25-21(13-23)8-9-21)24-19(16-7-10-27-12-16)15-3-5-17(22)6-4-15/h3-7,10,12,14,18-19,24H,8-9,11H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
InChIKeyQLTLDAYQZVLAND-OALUTQOASA-N
XLogP4.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.78
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)-(3-methylthiophen-2-yl)methyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298277
(2S,4S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-5,5,5-trifluoro-4-methylpentanamide
CID 87345222
(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide
CID 91615072
(2S)-2-[(8-bromodibenzofuran-2-yl)sulfinylamino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 166677107
(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 59715490
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
methyl 4-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62091746
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (CID 67298518) is (2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1ccsc1)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The InChIKey is QLTLDAYQZVLAND-OALUTQOASA-N. The full InChI is InChI=1S/C21H24BrN3OS/c1-14(2)11-18(20(26)25-21(13-23)8-9-21)24-19(16-7-10-27-12-16)15-3-5-17(22)6-4-15/h3-7,10,12,14,18-19,24H,8-9,11H2,1-2H3,(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide has a molecular weight of 446.41 g/mol, XLogP of 4.78, 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)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is sourced from PubChem (CID 67298518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).