(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

C34H48N6O5S — CID 166852281

About (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

(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 (PubChem CID 166852281) has the molecular formula C34H48N6O5S and a molecular weight of 652.86 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166852281
• Molecular Formula: C34H48N6O5S
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.34
• IUPAC Name: (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
• SMILES: CC[C@@H]1CN(Cc2cc([C@H](CC(=O)NCC(C)(C)O)c3ccc(N(CC)NC)c(N)c3C)ccc2C)S(=O)(=O)c2cccnc2O1
• InChI: InChI=1S/C34H48N6O5S/c1-8-26-20-39(46(43,44)30-11-10-16-37-33(30)45-26)19-25-17-24(13-12-22(25)3)28(18-31(41)38-21-34(5,6)42)27-14-15-29(32(35)23(27)4)40(9-2)36-7/h10-17,26,28,36,42H,8-9,18-21,35H2,1-7H3,(H,38,41)/t26-,28+/m1/s1
• InChIKey: AKXBNJIDOPTTIF-IAPPQJPRSA-N
• XLogP: 4.01
• TPSA: 150.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@@H]1CN(Cc2cc([C@H](CC(=O)NCC(C)(C)O)c3ccc(N(CC)NC)c(N)c3C)ccc2C)S(=O)(=O)c2cccnc2O1.

What is the InChIKey of (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?

The InChIKey is AKXBNJIDOPTTIF-IAPPQJPRSA-N. The full InChI is InChI=1S/C34H48N6O5S/c1-8-26-20-39(46(43,44)30-11-10-16-37-33(30)45-26)19-25-17-24(13-12-22(25)3)28(18-31(41)38-21-34(5,6)42)27-14-15-29(32(35)23(27)4)40(9-2)36-7/h10-17,26,28,36,42H,8-9,18-21,35H2,1-7H3,(H,38,41)/t26-,28+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 652.86 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 166852281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).