N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide

C20H32N6O8 — CID 145215733

IUPACN'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide
SMILESN[C@@H](CCNC(=O)CO)CNC(=O)CCC(=O)NCCOCCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C20H32N6O8/c21-14(5-6-22-18(31)13-27)11-25-16(29)2-1-15(28)23-7-9-34-10-8-24-17(30)12-26-19(32)3-4-20(26)33/h3-4,14,27H,1-2,5-13,21H2,(H,22,31)(H,23,28)(H,24,30)(H,25,29)/t14-/m0/s1
InChIKeyOPULSBQDVKUZRL-AWEZNQCLSA-N
MW484.51 g/mol
LogP-4.12
Rot. Bonds17

About N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide

N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide (PubChem CID 145215733) has the molecular formula C20H32N6O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide.

Molecular Properties

Compound NameN'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide
PubChem CID145215733
Molecular FormulaC20H32N6O8
Molecular Weight484.51 g/mol
Exact Mass484.23
IUPAC NameN'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide
SMILESN[C@@H](CCNC(=O)CO)CNC(=O)CCC(=O)NCCOCCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C20H32N6O8/c21-14(5-6-22-18(31)13-27)11-25-16(29)2-1-15(28)23-7-9-34-10-8-24-17(30)12-26-19(32)3-4-20(26)33/h3-4,14,27H,1-2,5-13,21H2,(H,22,31)(H,23,28)(H,24,30)(H,25,29)/t14-/m0/s1
InChIKeyOPULSBQDVKUZRL-AWEZNQCLSA-N
XLogP-4.12
TPSA209.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 5-4.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide?
The IUPAC name of N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide (CID 145215733) is N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide.
What is the SMILES notation for N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide?
The canonical SMILES for N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide is N[C@@H](CCNC(=O)CO)CNC(=O)CCC(=O)NCCOCCNC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide?
The InChIKey is OPULSBQDVKUZRL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H32N6O8/c21-14(5-6-22-18(31)13-27)11-25-16(29)2-1-15(28)23-7-9-34-10-8-24-17(30)12-26-19(32)3-4-20(26)33/h3-4,14,27H,1-2,5-13,21H2,(H,22,31)(H,23,28)(H,24,30)(H,25,29)/t14-/m0/s1.
What are the key properties of N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide?
N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide has a molecular weight of 484.51 g/mol, XLogP of -4.12, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-amino-4-[(2-hydroxyacetyl)amino]butyl]-N-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 145215733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).