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

C34H41N7O4S — CID 166852437

IUPAC3-[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
SMILESCCNc1ccc(C(CC(=O)Nc2cnc(OC)nc2)c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3=O)c2)c(C)c1N
InChIInChI=1S/C34H41N7O4S/c1-6-26-20-41(46(43)30-9-8-14-37-33(30)45-26)19-24-15-23(11-10-21(24)3)28(27-12-13-29(36-7-2)32(35)22(27)4)16-31(42)40-25-17-38-34(44-5)39-18-25/h8-15,17-18,26,28,36H,6-7,16,19-20,35H2,1-5H3,(H,40,42)/t26-,28?,46?/m1/s1
InChIKeyZWXPIPWZGKZVME-USJHDMQVSA-N
MW643.81 g/mol
LogP5.37
Rot. Bonds11

About 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

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 (PubChem CID 166852437) has the molecular formula C34H41N7O4S and a molecular weight of 643.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166852437
Molecular FormulaC34H41N7O4S
Molecular Weight643.81 g/mol
Exact Mass643.29
IUPAC Name3-[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
SMILESCCNc1ccc(C(CC(=O)Nc2cnc(OC)nc2)c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3=O)c2)c(C)c1N
InChIInChI=1S/C34H41N7O4S/c1-6-26-20-41(46(43)30-9-8-14-37-33(30)45-26)19-24-15-23(11-10-21(24)3)28(27-12-13-29(36-7-2)32(35)22(27)4)16-31(42)40-25-17-38-34(44-5)39-18-25/h8-15,17-18,26,28,36H,6-7,16,19-20,35H2,1-5H3,(H,40,42)/t26-,28?,46?/m1/s1
InChIKeyZWXPIPWZGKZVME-USJHDMQVSA-N
XLogP5.37
TPSA144.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
1-N-ethyl-3-methyl-4-[1-[4-methyl-3-[(1-oxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propyl]benzene-1,2-diamine
CID 166852262
(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
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
(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
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
(3S)-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)-N-pyridin-3-ylpropanamide
CID 135124302
(3S)-3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-N-[2-(1,3-dihydroxypropan-2-ylamino)pyrimidin-5-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanamide
CID 166852423
3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[4-methyl-3-[[(11R)-8-oxo-13-oxa-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
CID 146412747
3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 135142024
N-[1-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-1-[3-[[(4R)-4-ethyl-1-oxo-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropan-2-yl]-2-(azetidin-1-yl)pyrimidine-5-carboxamide
CID 135142388
(3S)-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)-N-(2-methylpyrazol-3-yl)propanamide
CID 135123837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1ccc(C(CC(=O)Nc2cnc(OC)nc2)c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3=O)c2)c(C)c1N.
What is the InChIKey of 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?
The InChIKey is ZWXPIPWZGKZVME-USJHDMQVSA-N. The full InChI is InChI=1S/C34H41N7O4S/c1-6-26-20-41(46(43)30-9-8-14-37-33(30)45-26)19-24-15-23(11-10-21(24)3)28(27-12-13-29(36-7-2)32(35)22(27)4)16-31(42)40-25-17-38-34(44-5)39-18-25/h8-15,17-18,26,28,36H,6-7,16,19-20,35H2,1-5H3,(H,40,42)/t26-,28?,46?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 643.81 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166852437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).