N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

C39H60N4O6S2 — CID 22890755

IUPACN-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccc(C(C)(C)C)s1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C39H60N4O6S2/c1-37(2,3)32-20-19-31(50-32)35(46)41-33(39(7,8)51(9,48)49)36(47)40-28(21-25-15-11-10-12-16-25)30(44)24-43-23-27-18-14-13-17-26(27)22-29(43)34(45)42-38(4,5)6/h10-12,15-16,19-20,26-30,33,44H,13-14,17-18,21-24H2,1-9H3,(H,40,47)(H,41,46)(H,42,45)
InChIKeyGREKGURITXPWLU-UHFFFAOYSA-N
MW745.07 g/mol
LogP4.85
Rot. Bonds12

About N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 22890755) has the molecular formula C39H60N4O6S2 and a molecular weight of 745.07 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID22890755
Molecular FormulaC39H60N4O6S2
Molecular Weight745.07 g/mol
Exact Mass744.40
IUPAC NameN-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccc(C(C)(C)C)s1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C39H60N4O6S2/c1-37(2,3)32-20-19-31(50-32)35(46)41-33(39(7,8)51(9,48)49)36(47)40-28(21-25-15-11-10-12-16-25)30(44)24-43-23-27-18-14-13-17-26(27)22-29(43)34(45)42-38(4,5)6/h10-12,15-16,19-20,26-30,33,44H,13-14,17-18,21-24H2,1-9H3,(H,40,47)(H,41,46)(H,42,45)
InChIKeyGREKGURITXPWLU-UHFFFAOYSA-N
XLogP4.85
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.07
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 22890755) is N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)c1ccc(C(C)(C)C)s1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GREKGURITXPWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N4O6S2/c1-37(2,3)32-20-19-31(50-32)35(46)41-33(39(7,8)51(9,48)49)36(47)40-28(21-25-15-11-10-12-16-25)30(44)24-43-23-27-18-14-13-17-26(27)22-29(43)34(45)42-38(4,5)6/h10-12,15-16,19-20,26-30,33,44H,13-14,17-18,21-24H2,1-9H3,(H,40,47)(H,41,46)(H,42,45).
What are the key properties of N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 745.07 g/mol, XLogP of 4.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 22890755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).