(3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide

C29H34N4O5 — CID 157201220

IUPAC(3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide
SMILESC[C@H](NC(=O)C[C@H](CC(=O)NC(C)(C)C)NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)Cc1ccccc1
InChIInChI=1S/C29H34N4O5/c1-18(24(34)14-19-10-6-5-7-11-19)31-25(35)15-20(16-26(36)33-29(2,3)4)32-28(38)27(37)22-17-30-23-13-9-8-12-21(22)23/h5-13,17-18,20,30H,14-16H2,1-4H3,(H,31,35)(H,32,38)(H,33,36)/t18-,20+/m0/s1
InChIKeyOPKMXEFUQKPZSU-AZUAARDMSA-N
MW518.61 g/mol
LogP2.85
Rot. Bonds11

About (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide

(3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide (PubChem CID 157201220) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide.

Molecular Properties

Compound Name(3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide
PubChem CID157201220
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name(3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide
SMILESC[C@H](NC(=O)C[C@H](CC(=O)NC(C)(C)C)NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)Cc1ccccc1
InChIInChI=1S/C29H34N4O5/c1-18(24(34)14-19-10-6-5-7-11-19)31-25(35)15-20(16-26(36)33-29(2,3)4)32-28(38)27(37)22-17-30-23-13-9-8-12-21(22)23/h5-13,17-18,20,30H,14-16H2,1-4H3,(H,31,35)(H,32,38)(H,33,36)/t18-,20+/m0/s1
InChIKeyOPKMXEFUQKPZSU-AZUAARDMSA-N
XLogP2.85
TPSA137.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-5-naphthalen-1-ylpentan-3-one;(4S)-4-amino-1-naphthalen-1-ylpentan-2-one;(3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide;(3S,6S)-N-tert-butyl-6-methyl-9-naphthalen-1-yl-4,8-dioxo-3-(3-phenylpropanoylamino)nonanamide;tert-butyl (3S)-3-methyl-6-naphthalen-1-yl-5-oxohexanoate;(3S)-N-tert-butyl-10-naphthalen-1-yl-4,8-dioxo-3-(3-phenylpropanoylamino)decanamide;tert-butyl 7-naphthalen-1-yl-5-oxoheptanoate;(3R)-N-tert-butyl-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]-3-(3-phenylpropanoylamino)pentanediamide;bis(2,2,2-trifluoroacetic acid)
CID 159483519
N-[(2R)-butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117283
(2S)-N'-tert-butyl-N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide
CID 129094805
N-[(2S)-4-(dimethylamino)butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 66664820
2-[[2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetyl]amino]-N-(naphthalen-1-ylmethyl)propanamide
CID 144886365
N-(2-hydroxy-1-phenylethyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 11109608
N-(2-cyanopropan-2-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 4618284
N-tert-butyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 109002301
N-(3-hydroxy-2-methylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 115884530
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
N-[(1R)-1-cyclohexylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 11044731
3-amino-1-(1H-indol-3-yl)butan-1-one
CID 116915601

Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide?
The IUPAC name of (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide (CID 157201220) is (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide.
What is the SMILES notation for (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide?
The canonical SMILES for (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide is C[C@H](NC(=O)C[C@H](CC(=O)NC(C)(C)C)NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)Cc1ccccc1.
What is the InChIKey of (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide?
The InChIKey is OPKMXEFUQKPZSU-AZUAARDMSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-18(24(34)14-19-10-6-5-7-11-19)31-25(35)15-20(16-26(36)33-29(2,3)4)32-28(38)27(37)22-17-30-23-13-9-8-12-21(22)23/h5-13,17-18,20,30H,14-16H2,1-4H3,(H,31,35)(H,32,38)(H,33,36)/t18-,20+/m0/s1.
What are the key properties of (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide?
(3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide has a molecular weight of 518.61 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-N'-[(2S)-3-oxo-4-phenylbutan-2-yl]pentanediamide is sourced from PubChem (CID 157201220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).