(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid

C24H32N4O4 — CID 10048889

IUPAC(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccncc1
InChIInChI=1S/C24H32N4O4/c1-16(2)15-21(23(30)27-19-11-13-25-14-12-19)28-22(29)20(26-17(3)24(31)32)10-9-18-7-5-4-6-8-18/h4-8,11-14,16-17,20-21,26H,9-10,15H2,1-3H3,(H,28,29)(H,31,32)(H,25,27,30)/t17-,20+,21+/m1/s1
InChIKeyXWXYIXUSORBEBY-QMMLZNLJSA-N
MW440.54 g/mol
LogP2.62
Rot. Bonds12

About (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid

(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid (PubChem CID 10048889) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
PubChem CID10048889
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccncc1
InChIInChI=1S/C24H32N4O4/c1-16(2)15-21(23(30)27-19-11-13-25-14-12-19)28-22(29)20(26-17(3)24(31)32)10-9-18-7-5-4-6-8-18/h4-8,11-14,16-17,20-21,26H,9-10,15H2,1-3H3,(H,28,29)(H,31,32)(H,25,27,30)/t17-,20+,21+/m1/s1
InChIKeyXWXYIXUSORBEBY-QMMLZNLJSA-N
XLogP2.62
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 10411698
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10436564
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid
CID 10251617
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10366251
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10249027
(2R)-4-phenyl-2-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 146096385
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
3-(1-carboxyethylamino)-2-methyl-5-phenylpentanoic acid
CID 21277688
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid (CID 10048889) is (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O)C(=O)Nc1ccncc1.
What is the InChIKey of (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?
The InChIKey is XWXYIXUSORBEBY-QMMLZNLJSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-16(2)15-21(23(30)27-19-11-13-25-14-12-19)28-22(29)20(26-17(3)24(31)32)10-9-18-7-5-4-6-8-18/h4-8,11-14,16-17,20-21,26H,9-10,15H2,1-3H3,(H,28,29)(H,31,32)(H,25,27,30)/t17-,20+,21+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid?
(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid has a molecular weight of 440.54 g/mol, XLogP of 2.62, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid is sourced from PubChem (CID 10048889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).