(3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide

C20H24BrN3O2 — CID 39678132

IUPAC(3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide
SMILESCC[C@H](CNC(=O)C[C@@H](NC(N)=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H24BrN3O2/c1-2-14(15-6-4-3-5-7-15)13-23-19(25)12-18(24-20(22)26)16-8-10-17(21)11-9-16/h3-11,14,18H,2,12-13H2,1H3,(H,23,25)(H3,22,24,26)/t14-,18-/m1/s1
InChIKeyPZAWGHDPIMCTRW-RDTXWAMCSA-N
MW418.34 g/mol
LogP3.86
Rot. Bonds8

About (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide

(3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide (PubChem CID 39678132) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide
PubChem CID39678132
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name(3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide
SMILESCC[C@H](CNC(=O)C[C@@H](NC(N)=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H24BrN3O2/c1-2-14(15-6-4-3-5-7-15)13-23-19(25)12-18(24-20(22)26)16-8-10-17(21)11-9-16/h3-11,14,18H,2,12-13H2,1H3,(H,23,25)(H3,22,24,26)/t14-,18-/m1/s1
InChIKeyPZAWGHDPIMCTRW-RDTXWAMCSA-N
XLogP3.86
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-N-(2-phenylbutyl)acetamide
CID 43017681
2-phenylbutylurea
CID 137320233
3-amino-3-phenyl-N-(2-phenylbutyl)propanamide
CID 119949049
(3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-(3-propan-2-ylphenyl)propanamide
CID 51724863
(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320
3-acetamido-N-benzhydryl-3-(4-bromophenyl)propanamide
CID 112816640
3-(4-bromophenyl)-3-(carbamoylamino)-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide
CID 42953418
3-(carbamoylamino)-N-(4-ethylphenyl)-3-phenylpropanamide
CID 24605702
5-bromo-N-[2-oxo-2-[[(2S)-2-phenylbutyl]amino]ethyl]furan-2-carboxamide
CID 27862886
(3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-(3-fluoro-4-methylphenyl)propanamide
CID 51727191
2-methyl-3-(3-phenylpentanoylamino)propanoic acid
CID 119237250

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide?
The IUPAC name of (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide (CID 39678132) is (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide.
What is the SMILES notation for (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide?
The canonical SMILES for (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide is CC[C@H](CNC(=O)C[C@@H](NC(N)=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide?
The InChIKey is PZAWGHDPIMCTRW-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-2-14(15-6-4-3-5-7-15)13-23-19(25)12-18(24-20(22)26)16-8-10-17(21)11-9-16/h3-11,14,18H,2,12-13H2,1H3,(H,23,25)(H3,22,24,26)/t14-,18-/m1/s1.
What are the key properties of (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide?
(3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide has a molecular weight of 418.34 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)-3-(carbamoylamino)-N-[(2S)-2-phenylbutyl]propanamide is sourced from PubChem (CID 39678132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).