2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide

C20H28N4O3S — CID 89380990

IUPAC2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NCNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C(C)(C)N
InChIInChI=1S/C20H28N4O3S/c1-12(2)17(25)22-11-23-18(26)15(24-19(27)20(3,4)21)9-13-10-28-16-8-6-5-7-14(13)16/h5-8,10,12,15H,9,11,21H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyZCWHVASPFLRLLM-OAHLLOKOSA-N
MW404.54 g/mol
LogP1.51
Rot. Bonds8

About 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 89380990) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID89380990
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NCNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C(C)(C)N
InChIInChI=1S/C20H28N4O3S/c1-12(2)17(25)22-11-23-18(26)15(24-19(27)20(3,4)21)9-13-10-28-16-8-6-5-7-14(13)16/h5-8,10,12,15H,9,11,21H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyZCWHVASPFLRLLM-OAHLLOKOSA-N
XLogP1.51
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 87926746
N-[(2R)-1-(acetamidomethylamino)-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 143400483
[(1R)-1-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-2-(3-methylideneinden-1-yl)ethyl] 2,2,2-trifluoroacetate
CID 163926997
methyl 2-[[3-(1-benzothiophen-3-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]amino]-2-oxoacetate
CID 87927140
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
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
(Z,2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1R)-2-(1-benzothiophen-3-yl)-1-formamidoethyl]-4-(2-methylphenyl)hex-4-enamide
CID 89380998
(2S)-2-[[2-amino-3-(1-benzothiophen-3-yl)propanoyl]amino]-4-methylpentanamide
CID 140518639
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-3-methylpentanamide
CID 90823184

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide (CID 89380990) is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide is CC(C)C(=O)NCNC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C(C)(C)N.
What is the InChIKey of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is ZCWHVASPFLRLLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-12(2)17(25)22-11-23-18(26)15(24-19(27)20(3,4)21)9-13-10-28-16-8-6-5-7-14(13)16/h5-8,10,12,15H,9,11,21H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t15-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 404.54 g/mol, XLogP of 1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[(2-methylpropanoylamino)methylamino]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 89380990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).