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

C22H34N4O7 — CID 135272675

IUPACtert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O7/c1-14(20(31)25-15(2)21(32)33-22(3,4)5)24-17(28)9-7-6-8-16(27)23-12-13-26-18(29)10-11-19(26)30/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,23,27)(H,24,28)(H,25,31)/t14-,15-/m0/s1
InChIKeyHRSCPXATZFOTTO-GJZGRUSLSA-N
MW466.54 g/mol
LogP-0.06
Rot. Bonds12

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

tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate (PubChem CID 135272675) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate
PubChem CID135272675
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate
SMILESC[C@H](NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O7/c1-14(20(31)25-15(2)21(32)33-22(3,4)5)24-17(28)9-7-6-8-16(27)23-12-13-26-18(29)10-11-19(26)30/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,23,27)(H,24,28)(H,25,31)/t14-,15-/m0/s1
InChIKeyHRSCPXATZFOTTO-GJZGRUSLSA-N
XLogP-0.06
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 5-0.06
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 (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate (CID 135272675) is tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate is C[C@H](NC(=O)CCCCC(=O)NCCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is HRSCPXATZFOTTO-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H34N4O7/c1-14(20(31)25-15(2)21(32)33-22(3,4)5)24-17(28)9-7-6-8-16(27)23-12-13-26-18(29)10-11-19(26)30/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,23,27)(H,24,28)(H,25,31)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 466.54 g/mol, XLogP of -0.06, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 135272675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).