N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C33H30N4O6S2 — CID 143993329

IUPACN-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESC=C(O)CNC(=O)C(CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C33H30N4O6S2/c1-19(38)17-34-31(41)25(37-33(43)29-16-22-7-3-5-9-27(22)45-29)18-35-30(40)24(14-20-10-12-23(39)13-11-20)36-32(42)28-15-21-6-2-4-8-26(21)44-28/h2-13,15-16,24-25,38-39H,1,14,17-18H2,(H,34,41)(H,35,40)(H,36,42)(H,37,43)/t24-,25?/m1/s1
InChIKeyQLHQRZUNPHEIIR-IKOFQBKESA-N
MW642.76 g/mol
LogP4.27
Rot. Bonds12

About N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 143993329) has the molecular formula C33H30N4O6S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID143993329
Molecular FormulaC33H30N4O6S2
Molecular Weight642.76 g/mol
Exact Mass642.16
IUPAC NameN-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
SMILESC=C(O)CNC(=O)C(CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C33H30N4O6S2/c1-19(38)17-34-31(41)25(37-33(43)29-16-22-7-3-5-9-27(22)45-29)18-35-30(40)24(14-20-10-12-23(39)13-11-20)36-32(42)28-15-21-6-2-4-8-26(21)44-28/h2-13,15-16,24-25,38-39H,1,14,17-18H2,(H,34,41)(H,35,40)(H,36,42)(H,37,43)/t24-,25?/m1/s1
InChIKeyQLHQRZUNPHEIIR-IKOFQBKESA-N
XLogP4.27
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
N-[1-[[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 23625948
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
N-[(2S)-1-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]-3-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 70644243
N-[(2R)-2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 58581486
3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 154862375
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175957607
N-[1-[[2-(2-aminoethyl)-4-hydroxybutyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143425578
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71854220

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 143993329) is N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is C=C(O)CNC(=O)C(CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc2ccccc2s1)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is QLHQRZUNPHEIIR-IKOFQBKESA-N. The full InChI is InChI=1S/C33H30N4O6S2/c1-19(38)17-34-31(41)25(37-33(43)29-16-22-7-3-5-9-27(22)45-29)18-35-30(40)24(14-20-10-12-23(39)13-11-20)36-32(42)28-15-21-6-2-4-8-26(21)44-28/h2-13,15-16,24-25,38-39H,1,14,17-18H2,(H,34,41)(H,35,40)(H,36,42)(H,37,43)/t24-,25?/m1/s1.
What are the key properties of N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 4.27, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[2-(1-benzothiophene-2-carbonylamino)-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143993329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).