(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide

C27H36N6O3 — CID 23648423

IUPAC(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCN(c2ccncc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C27H36N6O3/c1-21(2)16-25(27(35)30-23(17-28)20-36-19-22-6-4-3-5-7-22)31-26(34)18-32-12-14-33(15-13-32)24-8-10-29-11-9-24/h3-11,21,23,25H,12-16,18-20H2,1-2H3,(H,30,35)(H,31,34)/t23-,25+/m1/s1
InChIKeyUZCUBOSCRIAKSH-NOZRDPDXSA-N
MW492.62 g/mol
LogP1.96
Rot. Bonds12

About (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide

(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide (PubChem CID 23648423) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide
PubChem CID23648423
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCN(c2ccncc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C27H36N6O3/c1-21(2)16-25(27(35)30-23(17-28)20-36-19-22-6-4-3-5-7-22)31-26(34)18-32-12-14-33(15-13-32)24-8-10-29-11-9-24/h3-11,21,23,25H,12-16,18-20H2,1-2H3,(H,30,35)(H,31,34)/t23-,25+/m1/s1
InChIKeyUZCUBOSCRIAKSH-NOZRDPDXSA-N
XLogP1.96
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Calpain Inhibitor XII
CID 16760340
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-isonicotinamide
CID 11729761
N-[(1-Cbz-4-piperidyl)methyl]pyridin-4-amine
CID 9797385
(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid benzyl ester
CID 10097385
((S)-3-Methyl-1-{3-[(S)-4-methyl-2-(pyridin-4-ylmethoxycarbonylamino)-pentanoylamino]-4-oxo-pyrrolidin-1-ylmethyl}-butyl)-carbamic acid benzyl ester
CID 10099774
(S)-2-Benzyloxycarbonylamino-3-[(3-pyridin-4-yl-3-aza-spiro[5.5]undecane-9-carbonyl)-amino]-propionic acid
CID 44459764
Palinavir deriv. 4
CID 5327452
pyridin-4-ylmethyl N-[4-methyl-1-[[1-[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-4-oxopyrrolidin-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 1717
benzyl N-[1-[[1,2-dioxo-1-(2-pyridin-2-ylethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353593
benzyl N-[1-[[1,2-dioxo-1-(pyridin-3-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353594
benzyl N-[1-[[1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353608
benzyl N-[1-[[1,2-dioxo-1-(pyridin-2-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353769

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide (CID 23648423) is (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide is CC(C)C[C@H](NC(=O)CN1CCN(c2ccncc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide?
The InChIKey is UZCUBOSCRIAKSH-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-21(2)16-25(27(35)30-23(17-28)20-36-19-22-6-4-3-5-7-22)31-26(34)18-32-12-14-33(15-13-32)24-8-10-29-11-9-24/h3-11,21,23,25H,12-16,18-20H2,1-2H3,(H,30,35)(H,31,34)/t23-,25+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide?
(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide has a molecular weight of 492.62 g/mol, XLogP of 1.96, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-pyridin-4-ylpiperazin-1-yl)acetyl]amino]pentanamide is sourced from PubChem (CID 23648423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).