(2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide

C24H28BrN3O6 — CID 23585600

IUPAC(2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H28BrN3O6/c1-15(16-3-7-18(25)8-4-16)26-22(31)20(29)21(30)24(33)28-13-11-27(12-14-28)23(32)17-5-9-19(34-2)10-6-17/h3-10,15,20-21,29-30H,11-14H2,1-2H3,(H,26,31)/t15-,20-,21-/m1/s1
InChIKeyJSTFFKJIGWRISC-IPHXSNPTSA-N
MW534.41 g/mol
LogP1.34
Rot. Bonds7

About (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide

(2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide (PubChem CID 23585600) has the molecular formula C24H28BrN3O6 and a molecular weight of 534.41 g/mol. Its IUPAC name is (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide
PubChem CID23585600
Molecular FormulaC24H28BrN3O6
Molecular Weight534.41 g/mol
Exact Mass533.12
IUPAC Name(2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C24H28BrN3O6/c1-15(16-3-7-18(25)8-4-16)26-22(31)20(29)21(30)24(33)28-13-11-27(12-14-28)23(32)17-5-9-19(34-2)10-6-17/h3-10,15,20-21,29-30H,11-14H2,1-2H3,(H,26,31)/t15-,20-,21-/m1/s1
InChIKeyJSTFFKJIGWRISC-IPHXSNPTSA-N
XLogP1.34
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,3-dihydroxy-4-oxobutanamide
CID 58923099
(2S)-2-(4-bromophenoxy)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 94843875
4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771200
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-3-hydroxy-1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-1,4-dioxobutan-2-olate
CID 143154945
1-(4-bromobenzoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 46413518
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
N-[1-(4-bromophenyl)ethyl]-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 43055545
1-(4-bromobenzoyl)-N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 27772471
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
(4-bromophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 44781860
N-hydroxy-4-[(1R)-1-[(4-methoxybenzoyl)amino]ethyl]benzamide
CID 58417539

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide (CID 23585600) is (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide is COc1ccc(C(=O)N2CCN(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide?
The InChIKey is JSTFFKJIGWRISC-IPHXSNPTSA-N. The full InChI is InChI=1S/C24H28BrN3O6/c1-15(16-3-7-18(25)8-4-16)26-22(31)20(29)21(30)24(33)28-13-11-27(12-14-28)23(32)17-5-9-19(34-2)10-6-17/h3-10,15,20-21,29-30H,11-14H2,1-2H3,(H,26,31)/t15-,20-,21-/m1/s1.
What are the key properties of (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide?
(2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide has a molecular weight of 534.41 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,3-dihydroxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 23585600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).