(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide

C17H25BrN4O3 — CID 71525640

IUPAC(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)N(C)C
InChIInChI=1S/C17H25BrN4O3/c1-11(2)9-14(16(24)19-10-15(23)22(3)4)21-17(25)20-13-7-5-12(18)6-8-13/h5-8,11,14H,9-10H2,1-4H3,(H,19,24)(H2,20,21,25)/t14-/m0/s1
InChIKeySPSDTWCAZAFLNC-AWEZNQCLSA-N
MW413.32 g/mol
LogP2.19
Rot. Bonds7

About (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide

(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide (PubChem CID 71525640) has the molecular formula C17H25BrN4O3 and a molecular weight of 413.32 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
PubChem CID71525640
Molecular FormulaC17H25BrN4O3
Molecular Weight413.32 g/mol
Exact Mass412.11
IUPAC Name(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)N(C)C
InChIInChI=1S/C17H25BrN4O3/c1-11(2)9-14(16(24)19-10-15(23)22(3)4)21-17(25)20-13-7-5-12(18)6-8-13/h5-8,11,14H,9-10H2,1-4H3,(H,19,24)(H2,20,21,25)/t14-/m0/s1
InChIKeySPSDTWCAZAFLNC-AWEZNQCLSA-N
XLogP2.19
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1-amino-1-oxopropan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525916
[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
CID 123948358
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanoic acid
CID 158110173
(2R,5S)-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctanamide
CID 146969662
(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
CID 71525827
(2S,5S)-5-[(4-bromophenyl)carbamoylamino]-7-methyl-4-oxo-2-propan-2-yloctanoic acid
CID 149241995
2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid
CID 123305118
1-(4-bromophenyl)-3-[1-(dimethylamino)propan-2-yl]urea
CID 163286341
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
[2-[1-[(4-bromophenyl)carbamoylamino]ethyl]-4-methylpentanoyl]oxidanium
CID 149168418
2-(4-bromoanilino)-N,N-dimethylacetamide
CID 28581140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide (CID 71525640) is (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)N(C)C.
What is the InChIKey of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide?
The InChIKey is SPSDTWCAZAFLNC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25BrN4O3/c1-11(2)9-14(16(24)19-10-15(23)22(3)4)21-17(25)20-13-7-5-12(18)6-8-13/h5-8,11,14H,9-10H2,1-4H3,(H,19,24)(H2,20,21,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide?
(2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide has a molecular weight of 413.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)carbamoylamino]-N-[2-(dimethylamino)-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 71525640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).