tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide

C39H55Cl2N5O8S2 — CID 157414486

IUPACtert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@@H](C=O)NC(=O)OC(C)(C)C.CC(C)C[C@@H](CN1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C28H34Cl2N4O5S2.C11H21NO3/c1-18(2)13-21(31-27(36)25-14-19-5-3-4-6-24(19)40-25)16-33-9-11-34(12-10-33)28(37)23(17-35)32-41(38,39)26-8-7-20(29)15-22(26)30;1-8(2)6-9(7-13)12-10(14)15-11(3,4)5/h3-8,14-15,18,21,23,32,35H,9-13,16-17H2,1-2H3,(H,31,36);7-9H,6H2,1-5H3,(H,12,14)/t21-,23-;9-/m00/s1
InChIKeyBORIGSDARFDZJM-TWEOBECTSA-N
MW856.94 g/mol
LogP5.96
Rot. Bonds15

About tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide

tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 157414486) has the molecular formula C39H55Cl2N5O8S2 and a molecular weight of 856.94 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID157414486
Molecular FormulaC39H55Cl2N5O8S2
Molecular Weight856.94 g/mol
Exact Mass855.29
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@@H](C=O)NC(=O)OC(C)(C)C.CC(C)C[C@@H](CN1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C28H34Cl2N4O5S2.C11H21NO3/c1-18(2)13-21(31-27(36)25-14-19-5-3-4-6-24(19)40-25)16-33-9-11-34(12-10-33)28(37)23(17-35)32-41(38,39)26-8-7-20(29)15-22(26)30;1-8(2)6-9(7-13)12-10(14)15-11(3,4)5/h3-8,14-15,18,21,23,32,35H,9-13,16-17H2,1-2H3,(H,31,36);7-9H,6H2,1-5H3,(H,12,14)/t21-,23-;9-/m00/s1
InChIKeyBORIGSDARFDZJM-TWEOBECTSA-N
XLogP5.96
TPSA174.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.94
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide (CID 157414486) is tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@@H](C=O)NC(=O)OC(C)(C)C.CC(C)C[C@@H](CN1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is BORIGSDARFDZJM-TWEOBECTSA-N. The full InChI is InChI=1S/C28H34Cl2N4O5S2.C11H21NO3/c1-18(2)13-21(31-27(36)25-14-19-5-3-4-6-24(19)40-25)16-33-9-11-34(12-10-33)28(37)23(17-35)32-41(38,39)26-8-7-20(29)15-22(26)30;1-8(2)6-9(7-13)12-10(14)15-11(3,4)5/h3-8,14-15,18,21,23,32,35H,9-13,16-17H2,1-2H3,(H,31,36);7-9H,6H2,1-5H3,(H,12,14)/t21-,23-;9-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide?
tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 856.94 g/mol, XLogP of 5.96, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 157414486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).