tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate

C22H38N4O5 — CID 135263760

IUPACtert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate
SMILESCC(NC[C@H](C)NCCCCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N4O5/c1-16(15-25-17(2)21(30)31-22(3,4)5)23-12-8-6-7-9-18(27)24-13-14-26-19(28)10-11-20(26)29/h10-11,16-17,23,25H,6-9,12-15H2,1-5H3,(H,24,27)/t16-,17?/m0/s1
InChIKeyDXNLHVNAPBVALR-BHWOMJMDSA-N
MW438.57 g/mol
LogP0.89
Rot. Bonds14

About tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate

tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate (PubChem CID 135263760) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate
PubChem CID135263760
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Nametert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate
SMILESCC(NC[C@H](C)NCCCCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38N4O5/c1-16(15-25-17(2)21(30)31-22(3,4)5)23-12-8-6-7-9-18(27)24-13-14-26-19(28)10-11-20(26)29/h10-11,16-17,23,25H,6-9,12-15H2,1-5H3,(H,24,27)/t16-,17?/m0/s1
InChIKeyDXNLHVNAPBVALR-BHWOMJMDSA-N
XLogP0.89
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 50.89
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate (CID 135263760) is tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate is CC(NC[C@H](C)NCCCCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate?
The InChIKey is DXNLHVNAPBVALR-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-16(15-25-17(2)21(30)31-22(3,4)5)23-12-8-6-7-9-18(27)24-13-14-26-19(28)10-11-20(26)29/h10-11,16-17,23,25H,6-9,12-15H2,1-5H3,(H,24,27)/t16-,17?/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate?
tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate has a molecular weight of 438.57 g/mol, XLogP of 0.89, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]propyl]amino]propanoate is sourced from PubChem (CID 135263760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).