methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate

C29H33N3O4 — CID 127049274

IUPACmethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIInChI=1S/C29H33N3O4/c1-18-13-22(33)14-19(2)23(18)17-25(30)28(34)31-26-11-12-32(29(35)36-3)27-10-9-21(16-24(26)27)15-20-7-5-4-6-8-20/h4-10,13-14,16,25-26,33H,11-12,15,17,30H2,1-3H3,(H,31,34)/t25-,26+/m0/s1
InChIKeyKHDNPBDGNXJORP-IZZNHLLZSA-N
MW487.60 g/mol
LogP4.30
Rot. Bonds6

About methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 127049274) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID127049274
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Namemethyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIInChI=1S/C29H33N3O4/c1-18-13-22(33)14-19(2)23(18)17-25(30)28(34)31-26-11-12-32(29(35)36-3)27-10-9-21(16-24(26)27)15-20-7-5-4-6-8-20/h4-10,13-14,16,25-26,33H,11-12,15,17,30H2,1-3H3,(H,31,34)/t25-,26+/m0/s1
InChIKeyKHDNPBDGNXJORP-IZZNHLLZSA-N
XLogP4.30
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
H-Dmt-Tic-Gly-NH-Ph
CID 11016572
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 24768397
H-Dmt-Tic-Asp-NH-Ph
CID 25033885
H-Dmt-Tic-D-Asp-NH-Ph
CID 25033945
H-Dmt-Tic-D-Asp-N(Me)-Ph
CID 25033947
H-Dmt-Tic-Gly-N(Me)-Ph
CID 25034012
H-Dmt-Tic-Asp-N(Me)-Ph
CID 25034014
H-Dmt-Tic-NH-(CH2)6-NH-Dmt-H
CID 44405653
H-Dmt-Tic-NH-(CH2)6-NH-Phe-H
CID 44405656
(2S)-2-amino-N-[(4R)-6-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 10320450

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 127049274) is methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21.
What is the InChIKey of methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is KHDNPBDGNXJORP-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-18-13-22(33)14-19(2)23(18)17-25(30)28(34)31-26-11-12-32(29(35)36-3)27-10-9-21(16-24(26)27)15-20-7-5-4-6-8-20/h4-10,13-14,16,25-26,33H,11-12,15,17,30H2,1-3H3,(H,31,34)/t25-,26+/m0/s1.
What are the key properties of methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-benzyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 127049274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).