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

C18H27BrN4O3 — CID 71525827

IUPAC(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C18H27BrN4O3/c1-4-5-14(16(20)24)22-17(25)15(10-11(2)3)23-18(26)21-13-8-6-12(19)7-9-13/h6-9,11,14-15H,4-5,10H2,1-3H3,(H2,20,24)(H,22,25)(H2,21,23,26)/t14?,15-/m0/s1
InChIKeyBGLIMEOHSPEZDK-LOACHALJSA-N
MW427.34 g/mol
LogP2.76
Rot. Bonds9

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

(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide (PubChem CID 71525827) has the molecular formula C18H27BrN4O3 and a molecular weight of 427.34 g/mol. Its IUPAC name is (2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
PubChem CID71525827
Molecular FormulaC18H27BrN4O3
Molecular Weight427.34 g/mol
Exact Mass426.13
IUPAC Name(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide
SMILESCCCC(NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C18H27BrN4O3/c1-4-5-14(16(20)24)22-17(25)15(10-11(2)3)23-18(26)21-13-8-6-12(19)7-9-13/h6-9,11,14-15H,4-5,10H2,1-3H3,(H2,20,24)(H,22,25)(H2,21,23,26)/t14?,15-/m0/s1
InChIKeyBGLIMEOHSPEZDK-LOACHALJSA-N
XLogP2.76
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.76
H-Bond Donors ≤ 54
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]-N-methylpentanamide
CID 90387021
(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
(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide
CID 71569839
1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea
CID 159464677
(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
2-[(4-bromophenyl)carbamoylamino]-N-[di(propan-2-yloxy)phosphorylmethyl]pentanamide
CID 123596637
2-[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-propylamino]acetic acid
CID 123305118
bis[[[(2S)-2-[(4-bromophenyl)carbamoylamino]pentanoyl]amino]methoxy]-oxophosphanium
CID 90387201
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide (CID 71525827) is (2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)C(N)=O.
What is the InChIKey of (2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide?
The InChIKey is BGLIMEOHSPEZDK-LOACHALJSA-N. The full InChI is InChI=1S/C18H27BrN4O3/c1-4-5-14(16(20)24)22-17(25)15(10-11(2)3)23-18(26)21-13-8-6-12(19)7-9-13/h6-9,11,14-15H,4-5,10H2,1-3H3,(H2,20,24)(H,22,25)(H2,21,23,26)/t14?,15-/m0/s1.
What are the key properties of (2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide?
(2S)-N-(1-amino-1-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide has a molecular weight of 427.34 g/mol, XLogP of 2.76, 9 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-oxopentan-2-yl)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide is sourced from PubChem (CID 71525827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).