tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate

C41H59N3O6 — CID 10747185

IUPACtert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate
SMILESCCCC[C@@H](CC(CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H59N3O6/c1-12-13-16-31(37(47)49-40(5,6)7)25-30(35(45)43-34(36(46)42-11)39(2,3)4)24-21-27-19-22-28(23-20-27)33-26-29-17-14-15-18-32(29)44(33)38(48)50-41(8,9)10/h14-15,17-20,22-23,26,30-31,34H,12-13,16,21,24-25H2,1-11H3,(H,42,46)(H,43,45)/t30?,31-,34+/m0/s1
InChIKeyTXUGCYVFAWABJK-YNEQWVSNSA-N
MW689.94 g/mol
LogP8.46
Rot. Bonds13

About tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate

tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate (PubChem CID 10747185) has the molecular formula C41H59N3O6 and a molecular weight of 689.94 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate
PubChem CID10747185
Molecular FormulaC41H59N3O6
Molecular Weight689.94 g/mol
Exact Mass689.44
IUPAC Nametert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate
SMILESCCCC[C@@H](CC(CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H59N3O6/c1-12-13-16-31(37(47)49-40(5,6)7)25-30(35(45)43-34(36(46)42-11)39(2,3)4)24-21-27-19-22-28(23-20-27)33-26-29-17-14-15-18-32(29)44(33)38(48)50-41(8,9)10/h14-15,17-20,22-23,26,30-31,34H,12-13,16,21,24-25H2,1-11H3,(H,42,46)(H,43,45)/t30?,31-,34+/m0/s1
InChIKeyTXUGCYVFAWABJK-YNEQWVSNSA-N
XLogP8.46
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.94
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2R,4R)-2-butyl-4-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]phenyl]ethyl]pentanedioate
CID 22864805
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoate
CID 10839606
tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate
CID 10508107
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 10817778
(2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid
CID 135553895
(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
CID 135553896
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-formylphenyl)phenyl]hexanoic acid
CID 10554037
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid
CID 10839119
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
CID 10554425
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
CID 135779871
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
CID 10698879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate (CID 10747185) is tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate is CCCC[C@@H](CC(CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate?
The InChIKey is TXUGCYVFAWABJK-YNEQWVSNSA-N. The full InChI is InChI=1S/C41H59N3O6/c1-12-13-16-31(37(47)49-40(5,6)7)25-30(35(45)43-34(36(46)42-11)39(2,3)4)24-21-27-19-22-28(23-20-27)33-26-29-17-14-15-18-32(29)44(33)38(48)50-41(8,9)10/h14-15,17-20,22-23,26,30-31,34H,12-13,16,21,24-25H2,1-11H3,(H,42,46)(H,43,45)/t30?,31-,34+/m0/s1.
What are the key properties of tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate?
tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate has a molecular weight of 689.94 g/mol, XLogP of 8.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 10747185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).