(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid

C27H27N5O4 — CID 25142081

IUPAC(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H](Cc1ccc(Oc2ccc(Nc3ccccn3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H27N5O4/c28-17-21-4-3-15-32(21)26(33)18-30-24(27(34)35)16-19-6-10-22(11-7-19)36-23-12-8-20(9-13-23)31-25-5-1-2-14-29-25/h1-2,5-14,21,24,30H,3-4,15-16,18H2,(H,29,31)(H,34,35)/t21-,24-/m0/s1
InChIKeyNPXDPHUTIBBBSW-URXFXBBRSA-N
MW485.54 g/mol
LogP3.72
Rot. Bonds10

About (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid

(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid (PubChem CID 25142081) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid
PubChem CID25142081
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid
SMILESN#C[C@@H]1CCCN1C(=O)CN[C@@H](Cc1ccc(Oc2ccc(Nc3ccccn3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H27N5O4/c28-17-21-4-3-15-32(21)26(33)18-30-24(27(34)35)16-19-6-10-22(11-7-19)36-23-12-8-20(9-13-23)31-25-5-1-2-14-29-25/h1-2,5-14,21,24,30H,3-4,15-16,18H2,(H,29,31)(H,34,35)/t21-,24-/m0/s1
InChIKeyNPXDPHUTIBBBSW-URXFXBBRSA-N
XLogP3.72
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 70306249
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
1-[2-[(3-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 143423556
2-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]phenoxy]pyridine-3-carbonitrile
CID 25142839
1-[3-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59373992
4-[3-[4-(pyridin-2-ylamino)phenoxy]pyrazin-2-yl]piperidine-1-carboxylic acid
CID 67425066
N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203
2-phenoxy-1-[(2S)-2-[5-(pyridin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95813317
1-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]piperidin-3-ol
CID 46831505
methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-[[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]acetyl]amino]phenyl]propanoate
CID 86603484
(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763120
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid (CID 25142081) is (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid is N#C[C@@H]1CCCN1C(=O)CN[C@@H](Cc1ccc(Oc2ccc(Nc3ccccn3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid?
The InChIKey is NPXDPHUTIBBBSW-URXFXBBRSA-N. The full InChI is InChI=1S/C27H27N5O4/c28-17-21-4-3-15-32(21)26(33)18-30-24(27(34)35)16-19-6-10-22(11-7-19)36-23-12-8-20(9-13-23)31-25-5-1-2-14-29-25/h1-2,5-14,21,24,30H,3-4,15-16,18H2,(H,29,31)(H,34,35)/t21-,24-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid?
(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid has a molecular weight of 485.54 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-[4-[4-(pyridin-2-ylamino)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 25142081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).