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

C39H59N5O6S — CID 22890711

IUPACN-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCN(CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C39H59N5O6S/c1-38(2,3)42-36(47)32-23-28-18-14-15-19-29(28)24-44(32)25-33(45)31(22-27-16-10-8-11-17-27)40-37(48)35(39(4,5)51(7,49)50)41-34(46)26-43(6)30-20-12-9-13-21-30/h8-13,16-17,20-21,28-29,31-33,35,45H,14-15,18-19,22-26H2,1-7H3,(H,40,48)(H,41,46)(H,42,47)
InChIKeyWZLZXXWPZZBELI-UHFFFAOYSA-N
MW726.00 g/mol
LogP3.31
Rot. Bonds14

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

N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 22890711) has the molecular formula C39H59N5O6S and a molecular weight of 726.00 g/mol. Its IUPAC name is N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID22890711
Molecular FormulaC39H59N5O6S
Molecular Weight726.00 g/mol
Exact Mass725.42
IUPAC NameN-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCN(CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C39H59N5O6S/c1-38(2,3)42-36(47)32-23-28-18-14-15-19-29(28)24-44(32)25-33(45)31(22-27-16-10-8-11-17-27)40-37(48)35(39(4,5)51(7,49)50)41-34(46)26-43(6)30-20-12-9-13-21-30/h8-13,16-17,20-21,28-29,31-33,35,45H,14-15,18-19,22-26H2,1-7H3,(H,40,48)(H,41,46)(H,42,47)
InChIKeyWZLZXXWPZZBELI-UHFFFAOYSA-N
XLogP3.31
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.00
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-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-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 22890711) is N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-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-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is CN(CC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WZLZXXWPZZBELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N5O6S/c1-38(2,3)42-36(47)32-23-28-18-14-15-19-29(28)24-44(32)25-33(45)31(22-27-16-10-8-11-17-27)40-37(48)35(39(4,5)51(7,49)50)41-34(46)26-43(6)30-20-12-9-13-21-30/h8-13,16-17,20-21,28-29,31-33,35,45H,14-15,18-19,22-26H2,1-7H3,(H,40,48)(H,41,46)(H,42,47).
What are the key properties of N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 726.00 g/mol, XLogP of 3.31, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(N-methylanilino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 22890711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).