(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

C34H42IN7O4S — CID 142376325

About (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

(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 (PubChem CID 142376325) has the molecular formula C34H42IN7O4S and a molecular weight of 771.73 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142376325
• Molecular Formula: C34H42IN7O4S
• Molecular Weight: 771.73 g/mol
• Exact Mass: 771.21
• IUPAC Name: (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
• SMILES: I.[H]/N=N/c1c(NCC)ccc([C@@H](CC(=O)Nc2ccncc2)c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3(=O)=O)c2)c1C.[H][H]
• InChI: InChI=1S/C34H39N7O4S.HI.H2/c1-5-27-21-41(46(43,44)31-8-7-15-38-34(31)45-27)20-25-18-24(10-9-22(25)3)29(19-32(42)39-26-13-16-36-17-14-26)28-11-12-30(37-6-2)33(40-35)23(28)4;;/h7-18,27,29,35,37H,5-6,19-21H2,1-4H3,(H,36,39,42);2*1H/b40-35+;;/t27-,29+;;/m1../s1
• InChIKey: VMBXHRGHUQIOCY-VRLCKIONSA-N
• XLogP: 7.57
• TPSA: 149.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.73
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is I.[H]/N=N/c1c(NCC)ccc([C@@H](CC(=O)Nc2ccncc2)c2ccc(C)c(CN3C[C@@H](CC)Oc4ncccc4S3(=O)=O)c2)c1C.[H][H].

What is the InChIKey of (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?

The InChIKey is VMBXHRGHUQIOCY-VRLCKIONSA-N. The full InChI is InChI=1S/C34H39N7O4S.HI.H2/c1-5-27-21-41(46(43,44)31-8-7-15-38-34(31)45-27)20-25-18-24(10-9-22(25)3)29(19-32(42)39-26-13-16-36-17-14-26)28-11-12-30(37-6-2)33(40-35)23(28)4;;/h7-18,27,29,35,37H,5-6,19-21H2,1-4H3,(H,36,39,42);2*1H/b40-35+;;/t27-,29+;;/m1../s1.

What are the key properties of (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?

(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 has a molecular weight of 771.73 g/mol, XLogP of 7.57, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142376325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).