(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide

C15H20BrFN4O3 — CID 71526007

IUPAC(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(N)=O
InChIInChI=1S/C15H20BrFN4O3/c1-8(2)5-12(14(23)19-7-13(18)22)21-15(24)20-11-4-3-9(16)6-10(11)17/h3-4,6,8,12H,5,7H2,1-2H3,(H2,18,22)(H,19,23)(H2,20,21,24)/t12-/m0/s1
InChIKeySNQFANBVVDVQEX-LBPRGKRZSA-N
MW403.25 g/mol
LogP1.73
Rot. Bonds7

About (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide

(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide (PubChem CID 71526007) has the molecular formula C15H20BrFN4O3 and a molecular weight of 403.25 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide
PubChem CID71526007
Molecular FormulaC15H20BrFN4O3
Molecular Weight403.25 g/mol
Exact Mass402.07
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(N)=O
InChIInChI=1S/C15H20BrFN4O3/c1-8(2)5-12(14(23)19-7-13(18)22)21-15(24)20-11-4-3-9(16)6-10(11)17/h3-4,6,8,12H,5,7H2,1-2H3,(H2,18,22)(H,19,23)(H2,20,21,24)/t12-/m0/s1
InChIKeySNQFANBVVDVQEX-LBPRGKRZSA-N
XLogP1.73
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide (CID 71526007) is (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(N)=O.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide?
The InChIKey is SNQFANBVVDVQEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20BrFN4O3/c1-8(2)5-12(14(23)19-7-13(18)22)21-15(24)20-11-4-3-9(16)6-10(11)17/h3-4,6,8,12H,5,7H2,1-2H3,(H2,18,22)(H,19,23)(H2,20,21,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide?
(2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide has a molecular weight of 403.25 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanamide is sourced from PubChem (CID 71526007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).