3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide

C24H31BrF2N4O3 — CID 51034140

IUPAC3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide
SMILESNC(CC(=O)NCCCCNC(=O)C(O)C(N)Cc1ccc(Br)cc1)Cc1cc(F)ccc1F
InChIInChI=1S/C24H31BrF2N4O3/c25-17-5-3-15(4-6-17)11-21(29)23(33)24(34)31-10-2-1-9-30-22(32)14-19(28)13-16-12-18(26)7-8-20(16)27/h3-8,12,19,21,23,33H,1-2,9-11,13-14,28-29H2,(H,30,32)(H,31,34)
InChIKeyATXVVMRMMSUBMO-UHFFFAOYSA-N
MW541.44 g/mol
LogP1.93
Rot. Bonds13

About 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide

3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide (PubChem CID 51034140) has the molecular formula C24H31BrF2N4O3 and a molecular weight of 541.44 g/mol. Its IUPAC name is 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide.

Molecular Properties

Compound Name3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide
PubChem CID51034140
Molecular FormulaC24H31BrF2N4O3
Molecular Weight541.44 g/mol
Exact Mass540.15
IUPAC Name3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide
SMILESNC(CC(=O)NCCCCNC(=O)C(O)C(N)Cc1ccc(Br)cc1)Cc1cc(F)ccc1F
InChIInChI=1S/C24H31BrF2N4O3/c25-17-5-3-15(4-6-17)11-21(29)23(33)24(34)31-10-2-1-9-30-22(32)14-19(28)13-16-12-18(26)7-8-20(16)27/h3-8,12,19,21,23,33H,1-2,9-11,13-14,28-29H2,(H,30,32)(H,31,34)
InChIKeyATXVVMRMMSUBMO-UHFFFAOYSA-N
XLogP1.93
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-1-(4-bromophenyl)-4-[[9-(2,5-difluorophenyl)-8-methyl-6-oxononyl]amino]-3-hydroxy-4-oxobutan-2-yl]carbamate
CID 158763856
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
[3-amino-1-[[3-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]-2,2-dimethylpropyl]amino]-1-oxo-4-phenylbutan-2-yl] tetradecanoate
CID 51033817
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
1-(2,5-difluorophenyl)-3-(4-methylphenyl)propan-2-amine
CID 62329924
1-(4-bromophenyl)-3-(5-chloro-2-fluorophenyl)propan-2-amine
CID 103048411
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119745625
2-amino-3-(2,5-difluorophenyl)propan-1-ol;hydrochloride
CID 170891936
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one
CID 158774766
2-amino-N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 115152492
N-[2-(2,5-difluorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110788175
1-(2,5-difluorophenyl)-3-methylsulfonylpropan-2-amine
CID 82239345

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide?
The IUPAC name of 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide (CID 51034140) is 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide.
What is the SMILES notation for 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide?
The canonical SMILES for 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide is NC(CC(=O)NCCCCNC(=O)C(O)C(N)Cc1ccc(Br)cc1)Cc1cc(F)ccc1F.
What is the InChIKey of 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide?
The InChIKey is ATXVVMRMMSUBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrF2N4O3/c25-17-5-3-15(4-6-17)11-21(29)23(33)24(34)31-10-2-1-9-30-22(32)14-19(28)13-16-12-18(26)7-8-20(16)27/h3-8,12,19,21,23,33H,1-2,9-11,13-14,28-29H2,(H,30,32)(H,31,34).
What are the key properties of 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide?
3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide has a molecular weight of 541.44 g/mol, XLogP of 1.93, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide is sourced from PubChem (CID 51034140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).