(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide

C33H33N3O2 — CID 69470276

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(-c2cccc(C3(C#N)CC3)c2)cc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C33H33N3O2/c1-23(2)19-29(31(37)36-33(22-35)17-18-33)38-30(25-7-4-3-5-8-25)26-13-11-24(12-14-26)27-9-6-10-28(20-27)32(21-34)15-16-32/h3-14,20,23,29-30H,15-19H2,1-2H3,(H,36,37)/t29-,30?/m0/s1
InChIKeyRREMDGBJODQJRW-UFXYQILXSA-N
MW503.65 g/mol
LogP6.60
Rot. Bonds10

About (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide

(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide (PubChem CID 69470276) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide
PubChem CID69470276
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(-c2cccc(C3(C#N)CC3)c2)cc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C33H33N3O2/c1-23(2)19-29(31(37)36-33(22-35)17-18-33)38-30(25-7-4-3-5-8-25)26-13-11-24(12-14-26)27-9-6-10-28(20-27)32(21-34)15-16-32/h3-14,20,23,29-30H,15-19H2,1-2H3,(H,36,37)/t29-,30?/m0/s1
InChIKeyRREMDGBJODQJRW-UFXYQILXSA-N
XLogP6.60
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847166
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
(2S)-2-[[(4-bromophenyl)-phenylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298627
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 69476349
2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 69178361
1-[3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]cyclopropane-1-carbonitrile
CID 15942487
2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
CID 10049763
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide
CID 69473250
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 90185641
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847393

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide (CID 69470276) is (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide is CC(C)C[C@H](OC(c1ccccc1)c1ccc(-c2cccc(C3(C#N)CC3)c2)cc1)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide?
The InChIKey is RREMDGBJODQJRW-UFXYQILXSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-23(2)19-29(31(37)36-33(22-35)17-18-33)38-30(25-7-4-3-5-8-25)26-13-11-24(12-14-26)27-9-6-10-28(20-27)32(21-34)15-16-32/h3-14,20,23,29-30H,15-19H2,1-2H3,(H,36,37)/t29-,30?/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide?
(2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide has a molecular weight of 503.65 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-[[4-[3-(1-cyanocyclopropyl)phenyl]phenyl]-phenylmethoxy]-4-methylpentanamide is sourced from PubChem (CID 69470276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).