N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide

C36H44N6O3S — CID 166852350

IUPACN-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide
SMILESCCNc1ccc(C(c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3=O)c2)C(C)(C)NC(=O)c2cccnc2)c(C)c1N
InChIInChI=1S/C36H44N6O3S/c1-7-28-22-42(46(44)31-12-10-18-40-35(31)45-28)21-27-19-25(14-13-23(27)3)32(29-15-16-30(39-8-2)33(37)24(29)4)36(5,6)41-34(43)26-11-9-17-38-20-26/h9-20,28,32,39H,7-8,21-22,37H2,1-6H3,(H,41,43)/t28-,32?,46?/m1/s1
InChIKeyPOVXWTLBVLRGKL-MIDVDUAGSA-N
MW640.85 g/mol
LogP6.14
Rot. Bonds10

About N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide

N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide (PubChem CID 166852350) has the molecular formula C36H44N6O3S and a molecular weight of 640.85 g/mol. Its IUPAC name is N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide
PubChem CID166852350
Molecular FormulaC36H44N6O3S
Molecular Weight640.85 g/mol
Exact Mass640.32
IUPAC NameN-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide
SMILESCCNc1ccc(C(c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3=O)c2)C(C)(C)NC(=O)c2cccnc2)c(C)c1N
InChIInChI=1S/C36H44N6O3S/c1-7-28-22-42(46(44)31-12-10-18-40-35(31)45-28)21-27-19-25(14-13-23(27)3)32(29-15-16-30(39-8-2)33(37)24(29)4)36(5,6)41-34(43)26-11-9-17-38-20-26/h9-20,28,32,39H,7-8,21-22,37H2,1-6H3,(H,41,43)/t28-,32?,46?/m1/s1
InChIKeyPOVXWTLBVLRGKL-MIDVDUAGSA-N
XLogP6.14
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-(2-methoxypyrimidin-5-yl)propanamide
CID 166852437
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[[(4R)-4-methyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]phenyl]propan-2-yl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 142376292
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]oxane-3-carboxamide;ethane
CID 142376517
N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-1-[4-methyl-3-[(1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]propan-2-yl]-4-(methylamino)butanamide
CID 166852319
4-[(1S)-1-[3-(3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-ylmethyl)-4-methylphenyl]propyl]-1-N-ethyl-3-methylbenzene-1,2-diamine
CID 166852494
N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]pyrimidine-5-carboxamide
CID 135123544
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyrimidin-5-ylpropanamide
CID 146220377
(3S)-3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-pyridin-4-ylpropanamide;molecular hydrogen;hydroiodide
CID 142376325
(3S)-3-[3-amino-4-[ethyl(methylamino)amino]-2-methylphenyl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-N-(2-hydroxy-2-methylpropyl)propanamide
CID 166852281
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[6-methyl-5-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-3-pyridinyl]propanoic acid
CID 146413379
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 166852441
N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 135124068

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide (CID 166852350) is N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide is CCNc1ccc(C(c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3=O)c2)C(C)(C)NC(=O)c2cccnc2)c(C)c1N.
What is the InChIKey of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide?
The InChIKey is POVXWTLBVLRGKL-MIDVDUAGSA-N. The full InChI is InChI=1S/C36H44N6O3S/c1-7-28-22-42(46(44)31-12-10-18-40-35(31)45-28)21-27-19-25(14-13-23(27)3)32(29-15-16-30(39-8-2)33(37)24(29)4)36(5,6)41-34(43)26-11-9-17-38-20-26/h9-20,28,32,39H,7-8,21-22,37H2,1-6H3,(H,41,43)/t28-,32?,46?/m1/s1.
What are the key properties of N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide?
N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide has a molecular weight of 640.85 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-4-(ethylamino)-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166852350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).