(E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide

C31H42N6O3 — CID 68577266

IUPAC(E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide
SMILESCN(C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/CC(C)(C)N)C(Cc1ccccc1)C(=O)N(C)N(C)C
InChIInChI=1S/C31H42N6O3/c1-31(2,32)18-12-17-28(38)34-26(20-23-21-33-25-16-11-10-15-24(23)25)29(39)36(5)27(30(40)37(6)35(3)4)19-22-13-8-7-9-14-22/h7-17,21,26-27,33H,18-20,32H2,1-6H3,(H,34,38)/b17-12+
InChIKeyYURTXUCZRYEXPI-SFQUDFHCSA-N
MW546.72 g/mol
LogP2.88
Rot. Bonds12

About (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide

(E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide (PubChem CID 68577266) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide
PubChem CID68577266
Molecular FormulaC31H42N6O3
Molecular Weight546.72 g/mol
Exact Mass546.33
IUPAC Name(E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide
SMILESCN(C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/CC(C)(C)N)C(Cc1ccccc1)C(=O)N(C)N(C)C
InChIInChI=1S/C31H42N6O3/c1-31(2,32)18-12-17-28(38)34-26(20-23-21-33-25-16-11-10-15-24(23)25)29(39)36(5)27(30(40)37(6)35(3)4)19-22-13-8-7-9-14-22/h7-17,21,26-27,33H,18-20,32H2,1-6H3,(H,34,38)/b17-12+
InChIKeyYURTXUCZRYEXPI-SFQUDFHCSA-N
XLogP2.88
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]carbamoyl-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanamide
CID 25033790
[(3S)-1-[(2R)-2-[[(E)-5-amino-5-methylhex-2-enoyl]amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] ethyl carbonate
CID 69024229
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 54500127
methyl 3-(1H-indol-3-yl)-2-[[(E)-5-methylhex-2-enoyl]amino]propanoate
CID 6161985
2-acetamido-N-(2-hydroxy-2-methylpropyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 111543245
(E)-5-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[(2R)-3-oxo-2-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-N,5-dimethylhex-2-enamide
CID 10744762
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-methyl-N-phenylpropanamide
CID 94102423
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 24547191
(2R)-2-acetamido-3-(1H-indol-3-yl)-N-methyl-N-(2-methyl-3-oxobutan-2-yl)propanamide
CID 164972019
2-acetamido-N-[1-[[(Z)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 11443575
N-[(2R)-1-[[(1R)-1-acetamido-2-(1-benzothiophen-3-yl)ethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
CID 66784676

Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide?
The IUPAC name of (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide (CID 68577266) is (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide.
What is the SMILES notation for (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide?
The canonical SMILES for (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide is CN(C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)/C=C/CC(C)(C)N)C(Cc1ccccc1)C(=O)N(C)N(C)C.
What is the InChIKey of (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide?
The InChIKey is YURTXUCZRYEXPI-SFQUDFHCSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-31(2,32)18-12-17-28(38)34-26(20-23-21-33-25-16-11-10-15-24(23)25)29(39)36(5)27(30(40)37(6)35(3)4)19-22-13-8-7-9-14-22/h7-17,21,26-27,33H,18-20,32H2,1-6H3,(H,34,38)/b17-12+.
What are the key properties of (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide?
(E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide has a molecular weight of 546.72 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N-[1-[[1-[dimethylamino(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-methylhex-2-enamide is sourced from PubChem (CID 68577266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).