(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid

C27H33N3O5 — CID 70090921

IUPAC(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN1Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C27H33N3O5/c1-18(2)15-23(27(34)35)29-25(32)22(16-19-9-4-3-5-10-19)28-24(31)13-8-14-30-17-20-11-6-7-12-21(20)26(30)33/h3-7,9-12,18,22-23H,8,13-17H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)/t22-,23-/m0/s1
InChIKeyOVUVPHSDZUXUFF-GOTSBHOMSA-N
MW479.58 g/mol
LogP2.77
Rot. Bonds12

About (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 70090921) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid
PubChem CID70090921
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN1Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C27H33N3O5/c1-18(2)15-23(27(34)35)29-25(32)22(16-19-9-4-3-5-10-19)28-24(31)13-8-14-30-17-20-11-6-7-12-21(20)26(30)33/h3-7,9-12,18,22-23H,8,13-17H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)/t22-,23-/m0/s1
InChIKeyOVUVPHSDZUXUFF-GOTSBHOMSA-N
XLogP2.77
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 70080497
(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694664
(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67478486
(2S)-2-[[(2S)-2-[3-(2,3-dihydro-1-benzofuran-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70369136
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid
CID 21311185
2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid
CID 119224085
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18490217

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid (CID 70090921) is (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN1Cc2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid?
The InChIKey is OVUVPHSDZUXUFF-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-18(2)15-23(27(34)35)29-25(32)22(16-19-9-4-3-5-10-19)28-24(31)13-8-14-30-17-20-11-6-7-12-21(20)26(30)33/h3-7,9-12,18,22-23H,8,13-17H2,1-2H3,(H,28,31)(H,29,32)(H,34,35)/t22-,23-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 479.58 g/mol, XLogP of 2.77, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 70090921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).