(3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C20H34N4O3 — CID 142066613

IUPAC(3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESC=CCCC(=O)N1CCC2(CC1)C(=O)N[C@@H](CCCCN)C(=O)N2CCC
InChIInChI=1S/C20H34N4O3/c1-3-5-9-17(25)23-14-10-20(11-15-23)19(27)22-16(8-6-7-12-21)18(26)24(20)13-4-2/h3,16H,1,4-15,21H2,2H3,(H,22,27)/t16-/m0/s1
InChIKeyLCVFLHMEOUGSJI-INIZCTEOSA-N
MW378.52 g/mol
LogP1.18
Rot. Bonds9

About (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 142066613) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID142066613
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name(3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESC=CCCC(=O)N1CCC2(CC1)C(=O)N[C@@H](CCCCN)C(=O)N2CCC
InChIInChI=1S/C20H34N4O3/c1-3-5-9-17(25)23-14-10-20(11-15-23)19(27)22-16(8-6-7-12-21)18(26)24(20)13-4-2/h3,16H,1,4-15,21H2,2H3,(H,22,27)/t16-/m0/s1
InChIKeyLCVFLHMEOUGSJI-INIZCTEOSA-N
XLogP1.18
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 142066613) is (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is C=CCCC(=O)N1CCC2(CC1)C(=O)N[C@@H](CCCCN)C(=O)N2CCC.
What is the InChIKey of (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is LCVFLHMEOUGSJI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-3-5-9-17(25)23-14-10-20(11-15-23)19(27)22-16(8-6-7-12-21)18(26)24(20)13-4-2/h3,16H,1,4-15,21H2,2H3,(H,22,27)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 378.52 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-aminobutyl)-9-pent-4-enoyl-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 142066613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).