N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide

C15H22ClN5O5 — CID 162680123

IUPACN-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccon1)C(=O)NN(CCC(N)=O)C(=O)CCl
InChIInChI=1S/C15H22ClN5O5/c1-9(2)7-11(18-14(24)10-4-6-26-20-10)15(25)19-21(13(23)8-16)5-3-12(17)22/h4,6,9,11H,3,5,7-8H2,1-2H3,(H2,17,22)(H,18,24)(H,19,25)/t11-/m0/s1
InChIKeyZWKKSPLXQZQEDH-NSHDSACASA-N
MW387.82 g/mol
LogP-0.21
Rot. Bonds9

About N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide

N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 162680123) has the molecular formula C15H22ClN5O5 and a molecular weight of 387.82 g/mol. Its IUPAC name is N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID162680123
Molecular FormulaC15H22ClN5O5
Molecular Weight387.82 g/mol
Exact Mass387.13
IUPAC NameN-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccon1)C(=O)NN(CCC(N)=O)C(=O)CCl
InChIInChI=1S/C15H22ClN5O5/c1-9(2)7-11(18-14(24)10-4-6-26-20-10)15(25)19-21(13(23)8-16)5-3-12(17)22/h4,6,9,11H,3,5,7-8H2,1-2H3,(H2,17,22)(H,18,24)(H,19,25)/t11-/m0/s1
InChIKeyZWKKSPLXQZQEDH-NSHDSACASA-N
XLogP-0.21
TPSA147.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide (CID 162680123) is N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide is CC(C)C[C@H](NC(=O)c1ccon1)C(=O)NN(CCC(N)=O)C(=O)CCl.
What is the InChIKey of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is ZWKKSPLXQZQEDH-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN5O5/c1-9(2)7-11(18-14(24)10-4-6-26-20-10)15(25)19-21(13(23)8-16)5-3-12(17)22/h4,6,9,11H,3,5,7-8H2,1-2H3,(H2,17,22)(H,18,24)(H,19,25)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 387.82 g/mol, XLogP of -0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162680123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).