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

C36H54N4O7S — CID 22890720

IUPACN-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)o1
InChIInChI=1S/C36H54N4O7S/c1-23-17-18-30(47-23)33(43)38-31(36(5,6)48(7,45)46)34(44)37-27(19-24-13-9-8-10-14-24)29(41)22-40-21-26-16-12-11-15-25(26)20-28(40)32(42)39-35(2,3)4/h8-10,13-14,17-18,25-29,31,41H,11-12,15-16,19-22H2,1-7H3,(H,37,44)(H,38,43)(H,39,42)
InChIKeyUCKKURQLFYUIJA-UHFFFAOYSA-N
MW686.92 g/mol
LogP3.39
Rot. Bonds12

About N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)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-[(5-methylfuran-2-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (PubChem CID 22890720) has the molecular formula C36H54N4O7S and a molecular weight of 686.92 g/mol. Its IUPAC name is N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)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-[(5-methylfuran-2-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
PubChem CID22890720
Molecular FormulaC36H54N4O7S
Molecular Weight686.92 g/mol
Exact Mass686.37
IUPAC NameN-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)o1
InChIInChI=1S/C36H54N4O7S/c1-23-17-18-30(47-23)33(43)38-31(36(5,6)48(7,45)46)34(44)37-27(19-24-13-9-8-10-14-24)29(41)22-40-21-26-16-12-11-15-25(26)20-28(40)32(42)39-35(2,3)4/h8-10,13-14,17-18,25-29,31,41H,11-12,15-16,19-22H2,1-7H3,(H,37,44)(H,38,43)(H,39,42)
InChIKeyUCKKURQLFYUIJA-UHFFFAOYSA-N
XLogP3.39
TPSA158.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.92
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)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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Launch Full Analysis

Related Compounds

N-tert-butyl-2-[3-[[2-[(4,5-dimethylfuran-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 22890809
2-[3-[(2-benzamido-3-methyl-3-methylsulfonylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890820
N-[(2R)-1-[[4-[(4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 70151602
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopropanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10283023
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-(methylamino)-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890726
N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890710
(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(cyclopentanecarbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916675
(4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[[(2R)-3-methyl-2-(2-methylpropanoylamino)-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70151026
(4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[[(2R)-2-[[(2R)-2-hydroxypropanoyl]amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 70151090
(3S)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(furan-3-carbonylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916619
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(4-hydroxybenzoyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916648
2-[3-[[2-(benzylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890824

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)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-[(5-methylfuran-2-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide (CID 22890720) is N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)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-[(5-methylfuran-2-carbonyl)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-[(5-methylfuran-2-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is Cc1ccc(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O)o1.
What is the InChIKey of N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UCKKURQLFYUIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N4O7S/c1-23-17-18-30(47-23)33(43)38-31(36(5,6)48(7,45)46)34(44)37-27(19-24-13-9-8-10-14-24)29(41)22-40-21-26-16-12-11-15-25(26)20-28(40)32(42)39-35(2,3)4/h8-10,13-14,17-18,25-29,31,41H,11-12,15-16,19-22H2,1-7H3,(H,37,44)(H,38,43)(H,39,42).
What are the key properties of N-tert-butyl-2-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)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-[(5-methylfuran-2-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide has a molecular weight of 686.92 g/mol, XLogP of 3.39, 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-[2-hydroxy-3-[[3-methyl-2-[(5-methylfuran-2-carbonyl)amino]-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 22890720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).