(2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide

C29H36N4O4 — CID 11318087

IUPAC(2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NC1(Cc2ccccc2)CCCC1)NO
InChIInChI=1S/C29H36N4O4/c34-26(33-37)16-6-2-5-15-24(31-27(35)25-19-22-13-7-8-14-23(22)30-25)28(36)32-29(17-9-10-18-29)20-21-11-3-1-4-12-21/h1,3-4,7-8,11-14,19,24,30,37H,2,5-6,9-10,15-18,20H2,(H,31,35)(H,32,36)(H,33,34)/t24-/m0/s1
InChIKeyYJENJZLTLUSZED-DEOSSOPVSA-N
MW504.63 g/mol
LogP4.39
Rot. Bonds12

About (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide

(2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide (PubChem CID 11318087) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide.

Molecular Properties

Compound Name(2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide
PubChem CID11318087
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name(2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide
SMILESO=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NC1(Cc2ccccc2)CCCC1)NO
InChIInChI=1S/C29H36N4O4/c34-26(33-37)16-6-2-5-15-24(31-27(35)25-19-22-13-7-8-14-23(22)30-25)28(36)32-29(17-9-10-18-29)20-21-11-3-1-4-12-21/h1,3-4,7-8,11-14,19,24,30,37H,2,5-6,9-10,15-18,20H2,(H,31,35)(H,32,36)(H,33,34)/t24-/m0/s1
InChIKeyYJENJZLTLUSZED-DEOSSOPVSA-N
XLogP4.39
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.39
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-benzyl-2-[(4-bromo-1H-indole-2-carbonyl)amino]-N'-hydroxyoctanediamide
CID 11272289
2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-methylpentanoyl]amino]octanediamide
CID 171530236
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055155
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride
CID 10163890
N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-(1H-indole-2-carbonylamino)hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-1H-indole-2-carboxamide;hydrochloride
CID 87971699
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
(4R)-5-(dipropylamino)-4-(1H-indole-2-carbonylamino)-5-oxopentanoic acid
CID 14720390
(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
N-[(2S)-3-hydroxy-1-[4-[4-(hydroxyamino)-4-oxobutyl]piperidin-1-yl]-1-oxopropan-2-yl]-1H-indole-2-carboxamide;quinoline-2-carboxylic acid
CID 161330824
benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
CID 15068488

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide?
The IUPAC name of (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide (CID 11318087) is (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide.
What is the SMILES notation for (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide?
The canonical SMILES for (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide is O=C(CCCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NC1(Cc2ccccc2)CCCC1)NO.
What is the InChIKey of (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide?
The InChIKey is YJENJZLTLUSZED-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N4O4/c34-26(33-37)16-6-2-5-15-24(31-27(35)25-19-22-13-7-8-14-23(22)30-25)28(36)32-29(17-9-10-18-29)20-21-11-3-1-4-12-21/h1,3-4,7-8,11-14,19,24,30,37H,2,5-6,9-10,15-18,20H2,(H,31,35)(H,32,36)(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide?
(2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide has a molecular weight of 504.63 g/mol, XLogP of 4.39, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzylcyclopentyl)-N'-hydroxy-2-(1H-indole-2-carbonylamino)octanediamide is sourced from PubChem (CID 11318087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).