N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide

C35H40N4O4S — CID 10211077

IUPACN-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESC[C@@](Cc1ccccc1)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C35H40N4O4S/c1-35(25-27-13-6-3-7-14-27,38-33(41)31-24-28-15-8-9-16-30(28)44-31)34(42)37-29(23-26-11-4-2-5-12-26)32(40)36-17-10-18-39-19-21-43-22-20-39/h2-9,11-16,24,29H,10,17-23,25H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t29-,35+/m1/s1
InChIKeyLMXBKPHOHOTHOB-UYHPJTEGSA-N
MW612.80 g/mol
LogP4.20
Rot. Bonds13

About N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10211077) has the molecular formula C35H40N4O4S and a molecular weight of 612.80 g/mol. Its IUPAC name is N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10211077
Molecular FormulaC35H40N4O4S
Molecular Weight612.80 g/mol
Exact Mass612.28
IUPAC NameN-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESC[C@@](Cc1ccccc1)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C35H40N4O4S/c1-35(25-27-13-6-3-7-14-27,38-33(41)31-24-28-15-8-9-16-30(28)44-31)34(42)37-29(23-26-11-4-2-5-12-26)32(40)36-17-10-18-39-19-21-43-22-20-39/h2-9,11-16,24,29H,10,17-23,25H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t29-,35+/m1/s1
InChIKeyLMXBKPHOHOTHOB-UYHPJTEGSA-N
XLogP4.20
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.80
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-methyl-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]-1-benzothiophene-2-carboxamide
CID 23625471
N-[1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55342022
N-[1-[[(2R)-1-oxo-3-phenyl-1-(3-thiomorpholin-4-ylpropylamino)propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625950
N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 51073450
1-amino-N-[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 161168424
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625948
2-[(3-cyanophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 42724418
N-[1-[[(2R)-1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23626569
(3R,9bS)-2,2-dimethyl-N-[(2S)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 98205494
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide (CID 10211077) is N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide is C[C@@](Cc1ccccc1)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1.
What is the InChIKey of N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is LMXBKPHOHOTHOB-UYHPJTEGSA-N. The full InChI is InChI=1S/C35H40N4O4S/c1-35(25-27-13-6-3-7-14-27,38-33(41)31-24-28-15-8-9-16-30(28)44-31)34(42)37-29(23-26-11-4-2-5-12-26)32(40)36-17-10-18-39-19-21-43-22-20-39/h2-9,11-16,24,29H,10,17-23,25H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t29-,35+/m1/s1.
What are the key properties of N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 612.80 g/mol, XLogP of 4.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10211077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).