(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C26H32N4O4 — CID 10624005

IUPAC(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-17(2)12-19(14-24(31)30-34)25(32)29-23(26(33)28-15-18-8-4-3-5-9-18)13-20-16-27-22-11-7-6-10-21(20)22/h3-11,16-17,19,23,27,34H,12-15H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)/t19-,23+/m1/s1
InChIKeyBWPZARSJOUWFCK-XXBNENTESA-N
MW464.57 g/mol
LogP3.07
Rot. Bonds11

About (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 10624005) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID10624005
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C26H32N4O4/c1-17(2)12-19(14-24(31)30-34)25(32)29-23(26(33)28-15-18-8-4-3-5-9-18)13-20-16-27-22-11-7-6-10-21(20)22/h3-11,16-17,19,23,27,34H,12-15H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)/t19-,23+/m1/s1
InChIKeyBWPZARSJOUWFCK-XXBNENTESA-N
XLogP3.07
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854880
CID 59439618
CID 59439618
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate
CID 58731562
(2R)-N'-hydroxy-N-[(2S)-3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 10694604
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(1,3-dioxoisoindol-2-yl)methyl-dihydroxysilyl]methyl]-4-methylpentanamide
CID 10461622
[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-[3-[(4-iodophenyl)methylamino]-3-oxopropoxy]ethylamino]-1-oxopropan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 59841710

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 10624005) is (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is BWPZARSJOUWFCK-XXBNENTESA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17(2)12-19(14-24(31)30-34)25(32)29-23(26(33)28-15-18-8-4-3-5-9-18)13-20-16-27-22-11-7-6-10-21(20)22/h3-11,16-17,19,23,27,34H,12-15H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)/t19-,23+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 464.57 g/mol, XLogP of 3.07, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10624005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).