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

C38H56N6O9S — CID 70283551

IUPACmethyl (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
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)CCN(C)CC2
InChIInChI=1S/C38H56N6O9S/c1-25-14-20-44(31(21-25)33(46)51-9)32(45)30(41-54(49,50)29-13-12-27-15-18-42(8)19-16-28(27)23-29)22-26-11-10-17-43(24-26)34(39-35(47)52-37(2,3)4)40-36(48)53-38(5,6)7/h11-14,23,30-31,41H,10,15-22,24H2,1-9H3,(H,39,40,47,48)/t30-,31+/m0/s1
InChIKeyQPMGWYMLDRWANV-IOWSJCHKSA-N
MW772.97 g/mol
LogP3.92
Rot. Bonds7

About 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

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 (PubChem CID 70283551) has the molecular formula C38H56N6O9S and a molecular weight of 772.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70283551
Molecular FormulaC38H56N6O9S
Molecular Weight772.97 g/mol
Exact Mass772.38
IUPAC Namemethyl (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
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)CCN(C)CC2
InChIInChI=1S/C38H56N6O9S/c1-25-14-20-44(31(21-25)33(46)51-9)32(45)30(41-54(49,50)29-13-12-27-15-18-42(8)19-16-28(27)23-29)22-26-11-10-17-43(24-26)34(39-35(47)52-37(2,3)4)40-36(48)53-38(5,6)7/h11-14,23,30-31,41H,10,15-22,24H2,1-9H3,(H,39,40,47,48)/t30-,31+/m0/s1
InChIKeyQPMGWYMLDRWANV-IOWSJCHKSA-N
XLogP3.92
TPSA176.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.97
LogP ≤ 53.92
H-Bond Donors ≤ 52
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CCN(C)CC2.
What is the InChIKey of 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?
The InChIKey is QPMGWYMLDRWANV-IOWSJCHKSA-N. The full InChI is InChI=1S/C38H56N6O9S/c1-25-14-20-44(31(21-25)33(46)51-9)32(45)30(41-54(49,50)29-13-12-27-15-18-42(8)19-16-28(27)23-29)22-26-11-10-17-43(24-26)34(39-35(47)52-37(2,3)4)40-36(48)53-38(5,6)7/h11-14,23,30-31,41H,10,15-22,24H2,1-9H3,(H,39,40,47,48)/t30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 772.97 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70283551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).