tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate

C22H33N3O7 — CID 175959359

IUPACtert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC(C)C[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7/c1-14(2)13-16(23-17(27)10-11-25-18(28)8-9-19(25)29)20(30)24-15(7-6-12-26)21(31)32-22(3,4)5/h8-9,12,14-16H,6-7,10-11,13H2,1-5H3,(H,23,27)(H,24,30)/t15-,16+/m0/s1
InChIKeyFULPPKSIYVKLQA-JKSUJKDBSA-N
MW451.52 g/mol
LogP0.64
Rot. Bonds12

About tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate

tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate (PubChem CID 175959359) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate
PubChem CID175959359
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Nametert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate
SMILESCC(C)C[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33N3O7/c1-14(2)13-16(23-17(27)10-11-25-18(28)8-9-19(25)29)20(30)24-15(7-6-12-26)21(31)32-22(3,4)5/h8-9,12,14-16H,6-7,10-11,13H2,1-5H3,(H,23,27)(H,24,30)/t15-,16+/m0/s1
InChIKeyFULPPKSIYVKLQA-JKSUJKDBSA-N
XLogP0.64
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate
CID 134285764
tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
CID 166895013
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
CID 10753776
tert-butyl (2S)-2-(3,3-dimethylbutanoylamino)-8-[9-(2,5-dioxopyrrol-1-yl)-4-oxononoxy]-5-oxooctanoate
CID 165037508
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 175618109
4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 159221397
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170261737
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 160909371
tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 156688558
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate (CID 175959359) is tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate is CC(C)C[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate?
The InChIKey is FULPPKSIYVKLQA-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-14(2)13-16(23-17(27)10-11-25-18(28)8-9-19(25)29)20(30)24-15(7-6-12-26)21(31)32-22(3,4)5/h8-9,12,14-16H,6-7,10-11,13H2,1-5H3,(H,23,27)(H,24,30)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate?
tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate has a molecular weight of 451.52 g/mol, XLogP of 0.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 175959359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).