(5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione

C19H31N5O4 — CID 134700248

IUPAC(5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](CCC(=O)N2CCCN(C(=O)CN3CCCCCC3)CC2)N1
InChIInChI=1S/C19H31N5O4/c25-16(7-6-15-18(27)21-19(28)20-15)23-10-5-11-24(13-12-23)17(26)14-22-8-3-1-2-4-9-22/h15H,1-14H2,(H2,20,21,27,28)/t15-/m0/s1
InChIKeyVCLFNPNWUCUBEK-HNNXBMFYSA-N
MW393.49 g/mol
LogP-0.09
Rot. Bonds5

About (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione

(5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (PubChem CID 134700248) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
PubChem CID134700248
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Name(5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](CCC(=O)N2CCCN(C(=O)CN3CCCCCC3)CC2)N1
InChIInChI=1S/C19H31N5O4/c25-16(7-6-15-18(27)21-19(28)20-15)23-10-5-11-24(13-12-23)17(26)14-22-8-3-1-2-4-9-22/h15H,1-14H2,(H2,20,21,27,28)/t15-/m0/s1
InChIKeyVCLFNPNWUCUBEK-HNNXBMFYSA-N
XLogP-0.09
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[3-oxo-3-(3-piperidin-1-ylazetidin-1-yl)propyl]imidazolidine-2,4-dione
CID 131942530
5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione
CID 70776688
(5R)-5-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 94150710
(5S)-5-[3-(2-azaspiro[4.4]nonan-2-yl)-3-oxopropyl]imidazolidine-2,4-dione
CID 131945019
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
5-[3-oxo-3-[4-(4-phenylphenyl)piperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 164621686
(5R)-5-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97114558
5-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 164610328
5-[3-oxo-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 70736756
5-[3-oxo-3-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propyl]imidazolidine-2,4-dione
CID 70736465
(5R)-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 25355650

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione (CID 134700248) is (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is O=C1NC(=O)[C@H](CCC(=O)N2CCCN(C(=O)CN3CCCCCC3)CC2)N1.
What is the InChIKey of (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
The InChIKey is VCLFNPNWUCUBEK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N5O4/c25-16(7-6-15-18(27)21-19(28)20-15)23-10-5-11-24(13-12-23)17(26)14-22-8-3-1-2-4-9-22/h15H,1-14H2,(H2,20,21,27,28)/t15-/m0/s1.
What are the key properties of (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione?
(5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione has a molecular weight of 393.49 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[4-[2-(azepan-1-yl)acetyl]-1,4-diazepan-1-yl]-3-oxopropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 134700248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).