tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate

C22H38N4O5 — CID 146593247

IUPACtert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate
SMILESC[C@H](NCCCCCC(=O)NCCN1C(=O)C=CC1=O)[C@@H](N)[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N4O5/c1-15(21(30)31-22(3,4)5)20(23)16(2)24-12-8-6-7-9-17(27)25-13-14-26-18(28)10-11-19(26)29/h10-11,15-16,20,24H,6-9,12-14,23H2,1-5H3,(H,25,27)/t15-,16-,20-/m0/s1
InChIKeySHOZHDMCHYPEIH-FTRWYGJKSA-N
MW438.57 g/mol
LogP0.87
Rot. Bonds13

About tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate

tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate (PubChem CID 146593247) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate
PubChem CID146593247
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Nametert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate
SMILESC[C@H](NCCCCCC(=O)NCCN1C(=O)C=CC1=O)[C@@H](N)[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N4O5/c1-15(21(30)31-22(3,4)5)20(23)16(2)24-12-8-6-7-9-17(27)25-13-14-26-18(28)10-11-19(26)29/h10-11,15-16,20,24H,6-9,12-14,23H2,1-5H3,(H,25,27)/t15-,16-,20-/m0/s1
InChIKeySHOZHDMCHYPEIH-FTRWYGJKSA-N
XLogP0.87
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-[5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-5-oxopentan-2-yl]sulfinyl-4-methylpentanamide
CID 159317108
2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoic acid
CID 135272526
6-(2,5-dioxopyrrol-1-yl)-N-(5-methylheptyl)hexanamide
CID 145076872
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-methylhexanamide
CID 20719178
tert-butyl 3-[[6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoylamino]methyl]pyrrolidine-1-carboxylate
CID 123856873
butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate
CID 174218902
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
4-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutyl)butanamide
CID 121327484
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 158577719
2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
CID 142928631

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate?
The IUPAC name of tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate (CID 146593247) is tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate is C[C@H](NCCCCCC(=O)NCCN1C(=O)C=CC1=O)[C@@H](N)[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate?
The InChIKey is SHOZHDMCHYPEIH-FTRWYGJKSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-15(21(30)31-22(3,4)5)20(23)16(2)24-12-8-6-7-9-17(27)25-13-14-26-18(28)10-11-19(26)29/h10-11,15-16,20,24H,6-9,12-14,23H2,1-5H3,(H,25,27)/t15-,16-,20-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate?
tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate has a molecular weight of 438.57 g/mol, XLogP of 0.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-2-methylpentanoate is sourced from PubChem (CID 146593247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).