(2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide

C25H42N4O7 — CID 59987308

IUPAC(2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCOCCOCCOCCCNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C25H42N4O7/c30-22(8-2-1-3-14-29-23(31)9-10-24(29)32)27-12-5-15-34-17-19-36-20-18-35-16-6-13-28-25(33)21-7-4-11-26-21/h9-10,21,26H,1-8,11-20H2,(H,27,30)(H,28,33)/t21-/m0/s1
InChIKeyKUEOUMMVWRGECU-NRFANRHFSA-N
MW510.63 g/mol
LogP0.29
Rot. Bonds21

About (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide

(2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide (PubChem CID 59987308) has the molecular formula C25H42N4O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide
PubChem CID59987308
Molecular FormulaC25H42N4O7
Molecular Weight510.63 g/mol
Exact Mass510.31
IUPAC Name(2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCOCCOCCOCCCNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C25H42N4O7/c30-22(8-2-1-3-14-29-23(31)9-10-24(29)32)27-12-5-15-34-17-19-36-20-18-35-16-6-13-28-25(33)21-7-4-11-26-21/h9-10,21,26H,1-8,11-20H2,(H,27,30)(H,28,33)/t21-/m0/s1
InChIKeyKUEOUMMVWRGECU-NRFANRHFSA-N
XLogP0.29
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide (CID 59987308) is (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide is O=C(CCCCCN1C(=O)C=CC1=O)NCCCOCCOCCOCCCNC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide?
The InChIKey is KUEOUMMVWRGECU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H42N4O7/c30-22(8-2-1-3-14-29-23(31)9-10-24(29)32)27-12-5-15-34-17-19-36-20-18-35-16-6-13-28-25(33)21-7-4-11-26-21/h9-10,21,26H,1-8,11-20H2,(H,27,30)(H,28,33)/t21-/m0/s1.
What are the key properties of (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 0.29, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59987308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).