N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C18H25ClFN5O5 — CID 162680182

IUPACN-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC2CCCC2)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl)no1
InChIInChI=1S/C18H25ClFN5O5/c1-10-8-13(24-30-10)16(27)22-12(9-11-4-2-3-5-11)17(28)23-25(7-6-14(21)26)18(29)15(19)20/h8,11-12,15H,2-7,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t12-,15?/m0/s1
InChIKeyJCBNYZVAMNCKMA-SFVWDYPZSA-N
MW445.88 g/mol
LogP0.93
Rot. Bonds9

About N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 162680182) has the molecular formula C18H25ClFN5O5 and a molecular weight of 445.88 g/mol. Its IUPAC name is N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID162680182
Molecular FormulaC18H25ClFN5O5
Molecular Weight445.88 g/mol
Exact Mass445.15
IUPAC NameN-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC2CCCC2)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl)no1
InChIInChI=1S/C18H25ClFN5O5/c1-10-8-13(24-30-10)16(27)22-12(9-11-4-2-3-5-11)17(28)23-25(7-6-14(21)26)18(29)15(19)20/h8,11-12,15H,2-7,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t12-,15?/m0/s1
InChIKeyJCBNYZVAMNCKMA-SFVWDYPZSA-N
XLogP0.93
TPSA147.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 50.93
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-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 162680182) is N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CC2CCCC2)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl)no1.
What is the InChIKey of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is JCBNYZVAMNCKMA-SFVWDYPZSA-N. The full InChI is InChI=1S/C18H25ClFN5O5/c1-10-8-13(24-30-10)16(27)22-12(9-11-4-2-3-5-11)17(28)23-25(7-6-14(21)26)18(29)15(19)20/h8,11-12,15H,2-7,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)/t12-,15?/m0/s1.
What are the key properties of N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 0.93, 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-chloro-2-fluoroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162680182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).