tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate

C20H32N4O6 — CID 21299694

IUPACtert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate
SMILESCNC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O6/c1-20(2,3)30-18(28)13-23-14(19(29)21-4)7-5-6-11-22-15(25)10-12-24-16(26)8-9-17(24)27/h8-9,14,23H,5-7,10-13H2,1-4H3,(H,21,29)(H,22,25)
InChIKeyLMPVRSZMBYZQQJ-UHFFFAOYSA-N
MW424.50 g/mol
LogP-0.37
Rot. Bonds12

About tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate

tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate (PubChem CID 21299694) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate
PubChem CID21299694
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Nametert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate
SMILESCNC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O6/c1-20(2,3)30-18(28)13-23-14(19(29)21-4)7-5-6-11-22-15(25)10-12-24-16(26)8-9-17(24)27/h8-9,14,23H,5-7,10-13H2,1-4H3,(H,21,29)(H,22,25)
InChIKeyLMPVRSZMBYZQQJ-UHFFFAOYSA-N
XLogP-0.37
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-0.37
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'}

Analyze tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-[[(E)-2-methylbut-2-enoyl]amino]hexanoyl]amino]propanoate
CID 52943832
Ac-Ala-Lys(crotonyl)-Ala-OMe
CID 52949875
tert-butyl (2S)-2-[(2-aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate;2,2,2-trifluoroacetic acid
CID 154984083
Tert-butyl 2-[(2-aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate;2,2,2-trifluoroacetic acid
CID 154984085
Tert-butyl 6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid
CID 160876939
tert-butyl (2S)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoate;2,2,2-trifluoroacetic acid
CID 162330520
6-[[2-[2-[2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide
CID 21042087
6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2-(2-oxopropylamino)hexanamide
CID 21299471
methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 57757392
tert-butyl 2-[[(2S)-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxo-1-thiophosphorosohexan-2-yl]amino]acetate
CID 58661615
methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate
CID 58771418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate (CID 21299694) is tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate is CNC(=O)C(CCCCNC(=O)CCN1C(=O)C=CC1=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate?
The InChIKey is LMPVRSZMBYZQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-20(2,3)30-18(28)13-23-14(19(29)21-4)7-5-6-11-22-15(25)10-12-24-16(26)8-9-17(24)27/h8-9,14,23H,5-7,10-13H2,1-4H3,(H,21,29)(H,22,25).
What are the key properties of tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate?
tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate has a molecular weight of 424.50 g/mol, XLogP of -0.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]acetate is sourced from PubChem (CID 21299694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).