N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide

C24H29N5O3 — CID 10895386

IUPACN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide
SMILESN#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1
InChIInChI=1S/C24H29N5O3/c25-14-20(17-32-16-19-9-5-2-6-10-19)28-23(30)21(13-18-7-3-1-4-8-18)29-24(31)22-15-26-11-12-27-22/h2,5-6,9-12,15,18,20-21H,1,3-4,7-8,13,16-17H2,(H,28,30)(H,29,31)/t20-,21+/m1/s1
InChIKeyKJBLPNOQECKMKW-RTWAWAEBSA-N
MW435.53 g/mol
LogP2.77
Rot. Bonds10

About N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide

N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide (PubChem CID 10895386) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide
PubChem CID10895386
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide
SMILESN#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1
InChIInChI=1S/C24H29N5O3/c25-14-20(17-32-16-19-9-5-2-6-10-19)28-23(30)21(13-18-7-3-1-4-8-18)29-24(31)22-15-26-11-12-27-22/h2,5-6,9-12,15,18,20-21H,1,3-4,7-8,13,16-17H2,(H,28,30)(H,29,31)/t20-,21+/m1/s1
InChIKeyKJBLPNOQECKMKW-RTWAWAEBSA-N
XLogP2.77
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-isonicotinamide
CID 11729761
N-(1-(benzyloxy)butan-2-yl)-5,6-dip-tolylpyrazine-2-carboxamide
CID 44440716
N-[(1R)-1-[[(1R)-1-[(2S,4R)-4-benzyloxy-2-[[(1S)-1-ethyl-2,3-dioxo-3-[[(1S)-1-phenylethyl]amino]propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]pyrazine-2-carboxamide
CID 5742664
ethyl 2-(4-(benzyloxy)-3-((S)-3-cyclohexyl-2-(6-methylpyrazine-2-carboxamido)propanamido)-2-oxobutanamido)acetate
CID 46891135
N-[(1S)-1-[[(1S)-1-[(2S,4R)-4-benzyloxy-2-[(3,3,3-trifluoro-1-formyl-propyl)carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]pyrazine-2-carboxamide
CID 511152
N-[(1S)-1-[[(1S)-1-[(2S,4R)-4-benzyloxy-2-[[(1S)-1-formylbutyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]pyrazine-2-carboxamide
CID 511153
N-[(2R)-1-[[(2R)-1-[(2S,4R)-2-[[(3S)-1-(benzylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
CID 44281676
pyrazinoyl-D-Val-D-Val-Hyp(Bn)-Abu-isobutyryl
CID 44281864
pyrazinoyl-D-Val-D-Val-Hyp(Bn)-Abu-Bz
CID 44281865
Benzoic acid (3R,5S)-5-((S)-1-formyl-propylcarbamoyl)-1-((R)-3-methyl-2-{(R)-3-methyl-2-[(pyrazine-2-carbonyl)-amino]-butyrylamino}-butyryl)-pyrrolidin-3-yl ester
CID 44353172
N6-[(Benzyloxy)carbonyl]-N2-(pyrazin-2-ylcarbonyl)-L-lysine
CID 44586493
(S)-Methyl 3-phenyl-2-(pyrazine-2-carboxamido)propanoate
CID 12580944

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide (CID 10895386) is N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide is N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is KJBLPNOQECKMKW-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H29N5O3/c25-14-20(17-32-16-19-9-5-2-6-10-19)28-23(30)21(13-18-7-3-1-4-8-18)29-24(31)22-15-26-11-12-27-22/h2,5-6,9-12,15,18,20-21H,1,3-4,7-8,13,16-17H2,(H,28,30)(H,29,31)/t20-,21+/m1/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide?
N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 10895386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).