(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

C38H49N9O6S — CID 166852423

About (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

(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 (PubChem CID 166852423) has the molecular formula C38H49N9O6S and a molecular weight of 759.93 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166852423
• Molecular Formula: C38H49N9O6S
• Molecular Weight: 759.93 g/mol
• Exact Mass: 759.35
• IUPAC Name: (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
• SMILES: [H]/N=N/c1c(NCC)ccc([C@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cnc(NC(CO)CO)nc2)c1C
• InChI: InChI=1S/C38H49N9O6S/c1-7-29-20-47(54(51,52)32-10-9-15-41-35(32)53-29)19-26-16-25(12-11-23(26)3)33(30-13-14-31(40-8-2)34(46-39)24(30)4)38(5,6)36(50)44-27-17-42-37(43-18-27)45-28(21-48)22-49/h9-18,28-29,33,39-40,48-49H,7-8,19-22H2,1-6H3,(H,44,50)(H,42,43,45)/b46-39+/t29-,33+/m1/s1
• InChIKey: CCYLHAPVLUUGCJ-PPTGUTBHSA-N
• XLogP: 5.51
• TPSA: 215.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	759.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=N/c1c(NCC)ccc([C@H](c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3(=O)=O)c2)C(C)(C)C(=O)Nc2cnc(NC(CO)CO)nc2)c1C.

What is the InChIKey of (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?

The InChIKey is CCYLHAPVLUUGCJ-PPTGUTBHSA-N. The full InChI is InChI=1S/C38H49N9O6S/c1-7-29-20-47(54(51,52)32-10-9-15-41-35(32)53-29)19-26-16-25(12-11-23(26)3)33(30-13-14-31(40-8-2)34(46-39)24(30)4)38(5,6)36(50)44-27-17-42-37(43-18-27)45-28(21-48)22-49/h9-18,28-29,33,39-40,48-49H,7-8,19-22H2,1-6H3,(H,44,50)(H,42,43,45)/b46-39+/t29-,33+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 759.93 g/mol, XLogP of 5.51, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 166852423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).