methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

C36H52N6O9S — CID 70281545

IUPACmethyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=CCN1C(=O)[C@H](CC1=CCCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1)NS(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C36H52N6O9S/c1-23-14-17-42(29(18-23)31(44)49-8)30(43)28(40-52(47,48)27-12-11-25-13-15-37-21-26(25)20-27)19-24-10-9-16-41(22-24)32(38-33(45)50-35(2,3)4)39-34(46)51-36(5,6)7/h10-12,14,20,28-29,37,40H,9,13,15-19,21-22H2,1-8H3,(H,38,39,45,46)/t28-,29-/m0/s1
InChIKeyZERNFYZUOMIHPQ-VMPREFPWSA-N
MW744.91 g/mol
LogP3.54
Rot. Bonds7

About methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate

methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 70281545) has the molecular formula C36H52N6O9S and a molecular weight of 744.91 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID70281545
Molecular FormulaC36H52N6O9S
Molecular Weight744.91 g/mol
Exact Mass744.35
IUPAC Namemethyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=CCN1C(=O)[C@H](CC1=CCCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1)NS(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C36H52N6O9S/c1-23-14-17-42(29(18-23)31(44)49-8)30(43)28(40-52(47,48)27-12-11-25-13-15-37-21-26(25)20-27)19-24-10-9-16-41(22-24)32(38-33(45)50-35(2,3)4)39-34(46)51-36(5,6)7/h10-12,14,20,28-29,37,40H,9,13,15-19,21-22H2,1-8H3,(H,38,39,45,46)/t28-,29-/m0/s1
InChIKeyZERNFYZUOMIHPQ-VMPREFPWSA-N
XLogP3.54
TPSA185.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.91
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 70283551
methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate
CID 91870146
ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 67568251
ethyl (2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-[3-(dimethylamino)propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 67692309
1-[(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 67692465
(2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 22885576
tert-butyl (NE)-N-[(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 121464123
tert-butyl (NZ)-N-[[7-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155373183
ethyl (2R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-8-yl)sulfonylamino]propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 67692272
N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CID 56851708
tert-butyl N-[[4-(4-amino-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023690
tert-butyl (NZ)-N-[[4-(4-amino-2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118807

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 70281545) is methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is COC(=O)[C@@H]1CC(C)=CCN1C(=O)[C@H](CC1=CCCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1)NS(=O)(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is ZERNFYZUOMIHPQ-VMPREFPWSA-N. The full InChI is InChI=1S/C36H52N6O9S/c1-23-14-17-42(29(18-23)31(44)49-8)30(43)28(40-52(47,48)27-12-11-25-13-15-37-21-26(25)20-27)19-24-10-9-16-41(22-24)32(38-33(45)50-35(2,3)4)39-34(46)51-36(5,6)7/h10-12,14,20,28-29,37,40H,9,13,15-19,21-22H2,1-8H3,(H,38,39,45,46)/t28-,29-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate?
methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 744.91 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonylamino)propanoyl]-4-methyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 70281545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).