[(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid

C20H32N4O6 — CID 90080060

IUPAC[(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid
SMILESC=CC(=O)NCCCC[C@H](NC(=O)O)C(=O)N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C20H32N4O6/c1-2-17(25)21-8-4-3-5-16(22-20(28)29)19(27)24-11-9-23(10-12-24)18(26)15-6-13-30-14-7-15/h2,15-16,22H,1,3-14H2,(H,21,25)(H,28,29)/t16-/m0/s1
InChIKeyVJCBSTBEMPMVBO-INIZCTEOSA-N
MW424.50 g/mol
LogP0.19
Rot. Bonds9

About [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid

[(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid (PubChem CID 90080060) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid
PubChem CID90080060
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Name[(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid
SMILESC=CC(=O)NCCCC[C@H](NC(=O)O)C(=O)N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C20H32N4O6/c1-2-17(25)21-8-4-3-5-16(22-20(28)29)19(27)24-11-9-23(10-12-24)18(26)15-6-13-30-14-7-15/h2,15-16,22H,1,3-14H2,(H,21,25)(H,28,29)/t16-/m0/s1
InChIKeyVJCBSTBEMPMVBO-INIZCTEOSA-N
XLogP0.19
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid (CID 90080060) is [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid is C=CC(=O)NCCCC[C@H](NC(=O)O)C(=O)N1CCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid?
The InChIKey is VJCBSTBEMPMVBO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-2-17(25)21-8-4-3-5-16(22-20(28)29)19(27)24-11-9-23(10-12-24)18(26)15-6-13-30-14-7-15/h2,15-16,22H,1,3-14H2,(H,21,25)(H,28,29)/t16-/m0/s1.
What are the key properties of [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid?
[(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid has a molecular weight of 424.50 g/mol, XLogP of 0.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamic acid is sourced from PubChem (CID 90080060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).