(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide

C20H24N4O5 — CID 164741054

IUPAC(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide
SMILESC#CCNC(=O)CC[C@H](NC(=O)CCCCN1C(=O)C=CC1=O)C(=O)NCC#C
InChIInChI=1S/C20H24N4O5/c1-3-12-21-16(25)9-8-15(20(29)22-13-4-2)23-17(26)7-5-6-14-24-18(27)10-11-19(24)28/h1-2,10-11,15H,5-9,12-14H2,(H,21,25)(H,22,29)(H,23,26)/t15-/m0/s1
InChIKeyBGWDBBDJEPIORL-HNNXBMFYSA-N
MW400.44 g/mol
LogP-1.15
Rot. Bonds12

About (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide

(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide (PubChem CID 164741054) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide.

Molecular Properties

Compound Name(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide
PubChem CID164741054
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide
SMILESC#CCNC(=O)CC[C@H](NC(=O)CCCCN1C(=O)C=CC1=O)C(=O)NCC#C
InChIInChI=1S/C20H24N4O5/c1-3-12-21-16(25)9-8-15(20(29)22-13-4-2)23-17(26)7-5-6-14-24-18(27)10-11-19(24)28/h1-2,10-11,15H,5-9,12-14H2,(H,21,25)(H,22,29)(H,23,26)/t15-/m0/s1
InChIKeyBGWDBBDJEPIORL-HNNXBMFYSA-N
XLogP-1.15
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide?
The IUPAC name of (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide (CID 164741054) is (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide.
What is the SMILES notation for (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide?
The canonical SMILES for (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide is C#CCNC(=O)CC[C@H](NC(=O)CCCCN1C(=O)C=CC1=O)C(=O)NCC#C.
What is the InChIKey of (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide?
The InChIKey is BGWDBBDJEPIORL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-3-12-21-16(25)9-8-15(20(29)22-13-4-2)23-17(26)7-5-6-14-24-18(27)10-11-19(24)28/h1-2,10-11,15H,5-9,12-14H2,(H,21,25)(H,22,29)(H,23,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide?
(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide has a molecular weight of 400.44 g/mol, XLogP of -1.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-N,N'-bis(prop-2-ynyl)pentanediamide is sourced from PubChem (CID 164741054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).