5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid

C30H29N3O7S2 — CID 58581485

IUPAC5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid
SMILESNC(=O)CCC(CC(=O)c1cc2ccccc2s1)C(=O)NC(CNC(=O)c1cc2ccccc2s1)C(=O)CCC(=O)O
InChIInChI=1S/C30H29N3O7S2/c31-27(36)11-9-19(13-22(35)25-14-17-5-1-3-7-23(17)41-25)29(39)33-20(21(34)10-12-28(37)38)16-32-30(40)26-15-18-6-2-4-8-24(18)42-26/h1-8,14-15,19-20H,9-13,16H2,(H2,31,36)(H,32,40)(H,33,39)(H,37,38)
InChIKeyBNSFIOCMRKWNIY-UHFFFAOYSA-N
MW607.71 g/mol
LogP3.92
Rot. Bonds15

About 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid

5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid (PubChem CID 58581485) has the molecular formula C30H29N3O7S2 and a molecular weight of 607.71 g/mol. Its IUPAC name is 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid.

Molecular Properties

Compound Name5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid
PubChem CID58581485
Molecular FormulaC30H29N3O7S2
Molecular Weight607.71 g/mol
Exact Mass607.14
IUPAC Name5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid
SMILESNC(=O)CCC(CC(=O)c1cc2ccccc2s1)C(=O)NC(CNC(=O)c1cc2ccccc2s1)C(=O)CCC(=O)O
InChIInChI=1S/C30H29N3O7S2/c31-27(36)11-9-19(13-22(35)25-14-17-5-1-3-7-23(17)41-25)29(39)33-20(21(34)10-12-28(37)38)16-32-30(40)26-15-18-6-2-4-8-24(18)42-26/h1-8,14-15,19-20H,9-13,16H2,(H2,31,36)(H,32,40)(H,33,39)(H,37,38)
InChIKeyBNSFIOCMRKWNIY-UHFFFAOYSA-N
XLogP3.92
TPSA172.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
CID 103879191
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
CID 106288355
N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 110209283
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166

Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid?
The IUPAC name of 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid (CID 58581485) is 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid.
What is the SMILES notation for 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid?
The canonical SMILES for 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid is NC(=O)CCC(CC(=O)c1cc2ccccc2s1)C(=O)NC(CNC(=O)c1cc2ccccc2s1)C(=O)CCC(=O)O.
What is the InChIKey of 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid?
The InChIKey is BNSFIOCMRKWNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O7S2/c31-27(36)11-9-19(13-22(35)25-14-17-5-1-3-7-23(17)41-25)29(39)33-20(21(34)10-12-28(37)38)16-32-30(40)26-15-18-6-2-4-8-24(18)42-26/h1-8,14-15,19-20H,9-13,16H2,(H2,31,36)(H,32,40)(H,33,39)(H,37,38).
What are the key properties of 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid?
5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid has a molecular weight of 607.71 g/mol, XLogP of 3.92, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-amino-2-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-5-oxopentanoyl]amino]-6-(1-benzothiophene-2-carbonylamino)-4-oxohexanoic acid is sourced from PubChem (CID 58581485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).