2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid

C31H54N4O14S — CID 158746524

About 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid

2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid (PubChem CID 158746524) has the molecular formula C31H54N4O14S and a molecular weight of 738.85 g/mol. Its IUPAC name is 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
• PubChem CID: 158746524
• Molecular Formula: C31H54N4O14S
• Molecular Weight: 738.85 g/mol
• Exact Mass: 738.34
• IUPAC Name: 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
• SMILES: CCCN(CCC(=O)NC(C(=O)C[C@@H](CCC(=O)NCC1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)C(C)=O)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O
• InChI: InChI=1S/C31H54N4O14S/c1-6-13-35(26(41)10-9-23(38)32-12-15-50(45,46)47)14-11-25(40)34-27(18(2)3)21(37)16-20(19(4)36)7-8-24(39)33-17-22-28(42)29(43)30(44)31(48-5)49-22/h18,20,22,27-31,42-44H,6-17H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,45,46,47)/t20-,22?,27?,28-,29+,30-,31-/m1/s1
• InChIKey: FQNXRHNHOHZPLG-OIDYARIMSA-N
• XLogP: -1.95
• TPSA: 275.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.85
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid (CID 158746524) is 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid is CCCN(CCC(=O)NC(C(=O)C[C@@H](CCC(=O)NCC1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O)C(C)=O)C(C)C)C(=O)CCC(=O)NCCS(=O)(=O)O.

What is the InChIKey of 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid?

The InChIKey is FQNXRHNHOHZPLG-OIDYARIMSA-N. The full InChI is InChI=1S/C31H54N4O14S/c1-6-13-35(26(41)10-9-23(38)32-12-15-50(45,46)47)14-11-25(40)34-27(18(2)3)21(37)16-20(19(4)36)7-8-24(39)33-17-22-28(42)29(43)30(44)31(48-5)49-22/h18,20,22,27-31,42-44H,6-17H2,1-5H3,(H,32,38)(H,33,39)(H,34,40)(H,45,46,47)/t20-,22?,27?,28-,29+,30-,31-/m1/s1.

What are the key properties of 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid?

2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid has a molecular weight of 738.85 g/mol, XLogP of -1.95, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[[(6R)-6-acetyl-2-methyl-4,9-dioxo-9-[[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylamino]nonan-3-yl]amino]-3-oxopropyl]-propylamino]-4-oxobutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 158746524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).