tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H31N3O4 — CID 41076275

IUPACtert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H](NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H31N3O4/c1-17(18-10-6-5-7-11-18)27-22(29)15-26-23(30)21-14-19-12-8-9-13-20(19)16-28(21)24(31)32-25(2,3)4/h5-13,17,21H,14-16H2,1-4H3,(H,26,30)(H,27,29)/t17-,21+/m1/s1
InChIKeyZMRPVOWWXZVBAD-UTKZUKDTSA-N
MW437.54 g/mol
LogP3.34
Rot. Bonds5

About tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 41076275) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID41076275
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H](NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H31N3O4/c1-17(18-10-6-5-7-11-18)27-22(29)15-26-23(30)21-14-19-12-8-9-13-20(19)16-28(21)24(31)32-25(2,3)4/h5-13,17,21H,14-16H2,1-4H3,(H,26,30)(H,27,29)/t17-,21+/m1/s1
InChIKeyZMRPVOWWXZVBAD-UTKZUKDTSA-N
XLogP3.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
tert-butyl 3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 158456907
(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 44613199
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl (3R)-3-[[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508335
tert-butyl (3S)-3-(1,7-diphenylheptan-4-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15546995
tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
dimethyl (2S)-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanedioate
CID 44612802
tert-butyl 3-(pyridin-3-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733317
tert-butyl 3-[(3-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900995

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 41076275) is tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C[C@@H](NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZMRPVOWWXZVBAD-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-17(18-10-6-5-7-11-18)27-22(29)15-26-23(30)21-14-19-12-8-9-13-20(19)16-28(21)24(31)32-25(2,3)4/h5-13,17,21H,14-16H2,1-4H3,(H,26,30)(H,27,29)/t17-,21+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 41076275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).