(3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H37N3O4 — CID 167649495

IUPAC(3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@@H](C)C(=O)N1Cc2cc(OC)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C29H37N3O4/c1-5-18(2)27(33)30-19(3)29(35)32-17-22-15-23(36-4)14-13-21(22)16-26(32)28(34)31-25-12-8-10-20-9-6-7-11-24(20)25/h6-7,9,11,13-15,18-19,25-26H,5,8,10,12,16-17H2,1-4H3,(H,30,33)(H,31,34)/t18-,19+,25-,26+/m1/s1
InChIKeyRZZUKAUZMGWWCX-LGFOELQLSA-N
MW491.63 g/mol
LogP3.69
Rot. Bonds7

About (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167649495) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID167649495
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name(3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@@H](C)C(=O)N1Cc2cc(OC)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C29H37N3O4/c1-5-18(2)27(33)30-19(3)29(35)32-17-22-15-23(36-4)14-13-21(22)16-26(32)28(34)31-25-12-8-10-20-9-6-7-11-24(20)25/h6-7,9,11,13-15,18-19,25-26H,5,8,10,12,16-17H2,1-4H3,(H,30,33)(H,31,34)/t18-,19+,25-,26+/m1/s1
InChIKeyRZZUKAUZMGWWCX-LGFOELQLSA-N
XLogP3.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167637352
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-propan-2-yloxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 157398558
2-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-7-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 168946205
2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 158660782
[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 90089578
(3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167096939
methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate
CID 131990973
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-7-(3-methylbutan-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 170074446
tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate
CID 175188926
4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid
CID 90069611
2-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-7-phenylmethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 155584690
tert-butyl N-[(2S)-1-[[(2S)-1-[(3S)-7-[2-(2-aminoethoxy)ethoxy]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 168750564

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167649495) is (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC[C@@H](C)C(=O)N[C@@H](C)C(=O)N1Cc2cc(OC)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RZZUKAUZMGWWCX-LGFOELQLSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-18(2)27(33)30-19(3)29(35)32-17-22-15-23(36-4)14-13-21(22)16-26(32)28(34)31-25-12-8-10-20-9-6-7-11-24(20)25/h6-7,9,11,13-15,18-19,25-26H,5,8,10,12,16-17H2,1-4H3,(H,30,33)(H,31,34)/t18-,19+,25-,26+/m1/s1.
What are the key properties of (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167649495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).