(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide

C24H27BrN4O4 — CID 11272289

IUPAC(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1cc2c(Br)cccc2[nH]1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C24H27BrN4O4/c25-18-10-7-12-19-17(18)14-21(27-19)24(32)28-20(11-5-2-6-13-22(30)29-33)23(31)26-15-16-8-3-1-4-9-16/h1,3-4,7-10,12,14,20,27,33H,2,5-6,11,13,15H2,(H,26,31)(H,28,32)(H,29,30)/t20-/m0/s1
InChIKeyIEHKVUQEBWCOCC-FQEVSTJZSA-N
MW515.41 g/mol
LogP3.80
Rot. Bonds11

About (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide

(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide (PubChem CID 11272289) has the molecular formula C24H27BrN4O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide
PubChem CID11272289
Molecular FormulaC24H27BrN4O4
Molecular Weight515.41 g/mol
Exact Mass514.12
IUPAC Name(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1cc2c(Br)cccc2[nH]1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C24H27BrN4O4/c25-18-10-7-12-19-17(18)14-21(27-19)24(32)28-20(11-5-2-6-13-22(30)29-33)23(31)26-15-16-8-3-1-4-9-16/h1,3-4,7-10,12,14,20,27,33H,2,5-6,11,13,15H2,(H,26,31)(H,28,32)(H,29,30)/t20-/m0/s1
InChIKeyIEHKVUQEBWCOCC-FQEVSTJZSA-N
XLogP3.80
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 10389257
(2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide
CID 11318087
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
CID 11407718
N-[1-(benzylamino)-3-[4-(hydroxyamino)-4-oxobutyl]sulfanyl-1-oxopropan-2-yl]-4-bromobenzamide
CID 85148519
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanedioic acid
CID 151134503
N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methoxy-1H-indole-2-carboxamide
CID 69323418
(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
N-benzyl-2-[2-(2-bromophenyl)-1H-indol-3-yl]acetamide
CID 142736218
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
5-bromo-N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]pyridine-3-carboxamide
CID 69321024
N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide
CID 88910399

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide?
The IUPAC name of (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide (CID 11272289) is (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide?
The canonical SMILES for (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide is O=C(CCCCC[C@H](NC(=O)c1cc2c(Br)cccc2[nH]1)C(=O)NCc1ccccc1)NO.
What is the InChIKey of (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide?
The InChIKey is IEHKVUQEBWCOCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27BrN4O4/c25-18-10-7-12-19-17(18)14-21(27-19)24(32)28-20(11-5-2-6-13-22(30)29-33)23(31)26-15-16-8-3-1-4-9-16/h1,3-4,7-10,12,14,20,27,33H,2,5-6,11,13,15H2,(H,26,31)(H,28,32)(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide?
(2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide has a molecular weight of 515.41 g/mol, XLogP of 3.80, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide is sourced from PubChem (CID 11272289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).