[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride

C43H60ClN7O14S — CID 86749827

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride (PubChem CID 86749827) has the molecular formula C43H60ClN7O14S and a molecular weight of 966.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride
• PubChem CID: 86749827
• Molecular Formula: C43H60ClN7O14S
• Molecular Weight: 966.51 g/mol
• Exact Mass: 965.36
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(C[C@@H](NC(=O)[C@H](CC(=O)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C43H59N7O14S.ClH/c1-22-18-33(60-8)23(2)24(3)39(22)65(58,59)49-31(41(56)47-32(43(57)50-16-10-9-11-17-50)19-29-12-14-30(15-13-29)40(44)45)20-35(55)48-42-36(46-25(4)51)38(63-28(7)54)37(62-27(6)53)34(64-42)21-61-26(5)52;/h12-15,18,31-32,34,36-38,42,49H,9-11,16-17,19-21H2,1-8H3,(H3,44,45)(H,46,51)(H,47,56)(H,48,55);1H/t31-,32+,34+,36+,37+,38+,42+;/m0./s1
• InChIKey: NUXMKPMDWZYFMZ-QTARKERVSA-N
• XLogP: 0.88
• TPSA: 301.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.51
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride (CID 86749827) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C[C@@H](NC(=O)[C@H](CC(=O)N[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)NS(=O)(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride?

The InChIKey is NUXMKPMDWZYFMZ-QTARKERVSA-N. The full InChI is InChI=1S/C43H59N7O14S.ClH/c1-22-18-33(60-8)23(2)24(3)39(22)65(58,59)49-31(41(56)47-32(43(57)50-16-10-9-11-17-50)19-29-12-14-30(15-13-29)40(44)45)20-35(55)48-42-36(46-25(4)51)38(63-28(7)54)37(62-27(6)53)34(64-42)21-61-26(5)52;/h12-15,18,31-32,34,36-38,42,49H,9-11,16-17,19-21H2,1-8H3,(H3,44,45)(H,46,51)(H,47,56)(H,48,55);1H/t31-,32+,34+,36+,37+,38+,42+;/m0./s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride?

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride has a molecular weight of 966.51 g/mol, XLogP of 0.88, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]oxan-2-yl]methyl acetate;hydrochloride is sourced from PubChem (CID 86749827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).