(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide

C16H23BrN4O3 — CID 71525916

IUPAC(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(C)C(N)=O
InChIInChI=1S/C16H23BrN4O3/c1-9(2)8-13(15(23)19-10(3)14(18)22)21-16(24)20-12-6-4-11(17)5-7-12/h4-7,9-10,13H,8H2,1-3H3,(H2,18,22)(H,19,23)(H2,20,21,24)/t10?,13-/m0/s1
InChIKeyXWKWUYIYOJALJK-HQVZTVAUSA-N
MW399.29 g/mol
LogP1.98
Rot. Bonds7

About (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide

(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide (PubChem CID 71525916) has the molecular formula C16H23BrN4O3 and a molecular weight of 399.29 g/mol. Its IUPAC name is (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
PubChem CID71525916
Molecular FormulaC16H23BrN4O3
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Name(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(C)C(N)=O
InChIInChI=1S/C16H23BrN4O3/c1-9(2)8-13(15(23)19-10(3)14(18)22)21-16(24)20-12-6-4-11(17)5-7-12/h4-7,9-10,13H,8H2,1-3H3,(H2,18,22)(H,19,23)(H2,20,21,24)/t10?,13-/m0/s1
InChIKeyXWKWUYIYOJALJK-HQVZTVAUSA-N
XLogP1.98
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525827
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide
CID 146969662
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid
CID 158110173
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
CID 71525640
(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid
CID 149241995
[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
CID 123948358
[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
CID 174822528
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
2-[(4-aminophenyl)carbamoylamino]propanamide
CID 43545745
[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium
CID 149168418

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide (CID 71525916) is (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(C)C(N)=O.
What is the InChIKey of (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide?
The InChIKey is XWKWUYIYOJALJK-HQVZTVAUSA-N. The full InChI is InChI=1S/C16H23BrN4O3/c1-9(2)8-13(15(23)19-10(3)14(18)22)21-16(24)20-12-6-4-11(17)5-7-12/h4-7,9-10,13H,8H2,1-3H3,(H2,18,22)(H,19,23)(H2,20,21,24)/t10?,13-/m0/s1.
What are the key properties of (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide?
(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide has a molecular weight of 399.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide is sourced from PubChem (CID 71525916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).