(E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

C30H38N4O3S — CID 10721075

IUPAC(E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C30H38N4O3S/c1-30(2,31)17-11-16-27(35)33(4)25(19-22-20-38-26-15-10-9-14-23(22)26)29(37)34(5)24(28(36)32-3)18-21-12-7-6-8-13-21/h6-16,20,24-25H,17-19,31H2,1-5H3,(H,32,36)/b16-11+/t24-,25-/m1/s1
InChIKeyFQVNNPJLRDCWIO-VUDVURFASA-N
MW534.73 g/mol
LogP3.77
Rot. Bonds11

About (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide

(E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (PubChem CID 10721075) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
PubChem CID10721075
Molecular FormulaC30H38N4O3S
Molecular Weight534.73 g/mol
Exact Mass534.27
IUPAC Name(E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)/C=C/CC(C)(C)N
InChIInChI=1S/C30H38N4O3S/c1-30(2,31)17-11-16-27(35)33(4)25(19-22-20-38-26-15-10-9-14-23(22)26)29(37)34(5)24(28(36)32-3)18-21-12-7-6-8-13-21/h6-16,20,24-25H,17-19,31H2,1-5H3,(H,32,36)/b16-11+/t24-,25-/m1/s1
InChIKeyFQVNNPJLRDCWIO-VUDVURFASA-N
XLogP3.77
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The IUPAC name of (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide (CID 10721075) is (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide.
What is the SMILES notation for (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The canonical SMILES for (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)/C=C/CC(C)(C)N.
What is the InChIKey of (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
The InChIKey is FQVNNPJLRDCWIO-VUDVURFASA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-30(2,31)17-11-16-27(35)33(4)25(19-22-20-38-26-15-10-9-14-23(22)26)29(37)34(5)24(28(36)32-3)18-21-12-7-6-8-13-21/h6-16,20,24-25H,17-19,31H2,1-5H3,(H,32,36)/b16-11+/t24-,25-/m1/s1.
What are the key properties of (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide?
(E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide has a molecular weight of 534.73 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide is sourced from PubChem (CID 10721075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).