(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

C31H39N5O3 — CID 10744762

IUPAC(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
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCNC(=O)[C@H]1CCc1ccccc1
InChIInChI=1S/C31H39N5O3/c1-31(2,32)17-9-14-28(37)35(3)27(20-23-21-34-25-13-8-7-12-24(23)25)30(39)36-19-18-33-29(38)26(36)16-15-22-10-5-4-6-11-22/h4-14,21,26-27,34H,15-20,32H2,1-3H3,(H,33,38)/b14-9+/t26-,27-/m1/s1
InChIKeyJLTSSBBJOOQSIK-OKRQLUCTSA-N
MW529.69 g/mol
LogP3.18
Rot. Bonds10

About (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

(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 (PubChem CID 10744762) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10744762
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name(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
SMILESCN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCNC(=O)[C@H]1CCc1ccccc1
InChIInChI=1S/C31H39N5O3/c1-31(2,32)17-9-14-28(37)35(3)27(20-23-21-34-25-13-8-7-12-24(23)25)30(39)36-19-18-33-29(38)26(36)16-15-22-10-5-4-6-11-22/h4-14,21,26-27,34H,15-20,32H2,1-3H3,(H,33,38)/b14-9+/t26-,27-/m1/s1
InChIKeyJLTSSBBJOOQSIK-OKRQLUCTSA-N
XLogP3.18
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
3-ethyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 63600642
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 67130639
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
[(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-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(E)-5-amino-N-[(2R)-1-[[1-(5-hydroxycyclohepten-1-yl)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
CID 143737259
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCNC(=O)[C@H]1CCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is JLTSSBBJOOQSIK-OKRQLUCTSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-31(2,32)17-9-14-28(37)35(3)27(20-23-21-34-25-13-8-7-12-24(23)25)30(39)36-19-18-33-29(38)26(36)16-15-22-10-5-4-6-11-22/h4-14,21,26-27,34H,15-20,32H2,1-3H3,(H,33,38)/b14-9+/t26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.69 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10744762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).