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

C31H52N4O5S — CID 22890726

IUPACN-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
SMILESCNC(C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C31H52N4O5S/c1-30(2,3)34-28(37)25-18-22-15-11-12-16-23(22)19-35(25)20-26(36)24(17-21-13-9-8-10-14-21)33-29(38)27(32-6)31(4,5)41(7,39)40/h8-10,13-14,22-27,32,36H,11-12,15-20H2,1-7H3,(H,33,38)(H,34,37)
InChIKeyJKRPSDAHJVSOFV-UHFFFAOYSA-N
MW592.85 g/mol
LogP2.28
Rot. Bonds11

About 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

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 (PubChem CID 22890726) has the molecular formula C31H52N4O5S and a molecular weight of 592.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID22890726
Molecular FormulaC31H52N4O5S
Molecular Weight592.85 g/mol
Exact Mass592.37
IUPAC NameN-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
SMILESCNC(C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C31H52N4O5S/c1-30(2,3)34-28(37)25-18-22-15-11-12-16-23(22)19-35(25)20-26(36)24(17-21-13-9-8-10-14-21)33-29(38)27(32-6)31(4,5)41(7,39)40/h8-10,13-14,22-27,32,36H,11-12,15-20H2,1-7H3,(H,33,38)(H,34,37)
InChIKeyJKRPSDAHJVSOFV-UHFFFAOYSA-N
XLogP2.28
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.85
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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,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
(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
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
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
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2R)-2-(2,2-dimethylpropylamino)-3-methyl-3-methylsulfonylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916599
N-tert-butyl-2-[2-hydroxy-3-[(2-hydroxy-3-methyl-3-methylsulfonylbutanoyl)amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 22890700
(3S)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916483
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(pyrrolidine-1-carbonylamino)butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 59916661
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-[(1-hydroxycyclopropanecarbonyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 10211803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(C(=O)NC(Cc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is JKRPSDAHJVSOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O5S/c1-30(2,3)34-28(37)25-18-22-15-11-12-16-23(22)19-35(25)20-26(36)24(17-21-13-9-8-10-14-21)33-29(38)27(32-6)31(4,5)41(7,39)40/h8-10,13-14,22-27,32,36H,11-12,15-20H2,1-7H3,(H,33,38)(H,34,37).
What are the key properties of 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?
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 has a molecular weight of 592.85 g/mol, XLogP of 2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22890726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).