(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

C23H26BrN3O — CID 67298627

IUPAC(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(c1ccccc1)c1ccc(Br)cc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H26BrN3O/c1-16(2)14-20(22(28)27-23(15-25)12-13-23)26-21(17-6-4-3-5-7-17)18-8-10-19(24)11-9-18/h3-11,16,20-21,26H,12-14H2,1-2H3,(H,27,28)/t20-,21?/m0/s1
InChIKeyZOPZPVLJISXJMC-BGERDNNASA-N
MW440.39 g/mol
LogP4.72
Rot. Bonds8

About (2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide

(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (PubChem CID 67298627) has the molecular formula C23H26BrN3O and a molecular weight of 440.39 g/mol. Its IUPAC name is (2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
PubChem CID67298627
Molecular FormulaC23H26BrN3O
Molecular Weight440.39 g/mol
Exact Mass439.13
IUPAC Name(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(c1ccccc1)c1ccc(Br)cc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H26BrN3O/c1-16(2)14-20(22(28)27-23(15-25)12-13-23)26-21(17-6-4-3-5-7-17)18-8-10-19(24)11-9-18/h3-11,16,20-21,26H,12-14H2,1-2H3,(H,27,28)/t20-,21?/m0/s1
InChIKeyZOPZPVLJISXJMC-BGERDNNASA-N
XLogP4.72
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298518
(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)-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
(2S)-2-[[(S)-(4-bromophenyl)-(1,3-thiazol-2-yl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 59715490
(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86590551
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)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 69470276
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
[(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-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide (CID 67298627) is (2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is CC(C)C[C@H](NC(c1ccccc1)c1ccc(Br)cc1)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
The InChIKey is ZOPZPVLJISXJMC-BGERDNNASA-N. The full InChI is InChI=1S/C23H26BrN3O/c1-16(2)14-20(22(28)27-23(15-25)12-13-23)26-21(17-6-4-3-5-7-17)18-8-10-19(24)11-9-18/h3-11,16,20-21,26H,12-14H2,1-2H3,(H,27,28)/t20-,21?/m0/s1.
What are the key properties of (2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide?
(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide has a molecular weight of 440.39 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide is sourced from PubChem (CID 67298627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).