acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate

C28H46N4O9S2 — CID 70088159

About acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate

acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate (PubChem CID 70088159) has the molecular formula C28H46N4O9S2 and a molecular weight of 646.83 g/mol. Its IUPAC name is acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate.

Molecular Properties

• Compound Name: acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
• PubChem CID: 70088159
• Molecular Formula: C28H46N4O9S2
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.27
• IUPAC Name: acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
• SMILES: CC(=O)O.CC(=O)OCCC1CCN(C(=O)C(CS(=O)(=O)CCCN)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1
• InChI: InChI=1S/C26H42N4O7S2.C2H4O2/c1-19(31)37-14-10-20-8-12-30(13-9-20)25(32)22(17-38(33,34)15-5-11-27)29-39(35,36)23-7-4-6-21-16-26(2,3)18-28-24(21)23;1-2(3)4/h4,6-7,20,22,28-29H,5,8-18,27H2,1-3H3;1H3,(H,3,4)
• InChIKey: OZRZJVZMXDMHPL-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 202.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?

The IUPAC name of acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate (CID 70088159) is acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate.

What is the SMILES notation for acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?

The canonical SMILES for acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate is CC(=O)O.CC(=O)OCCC1CCN(C(=O)C(CS(=O)(=O)CCCN)NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)CC1.

What is the InChIKey of acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?

The InChIKey is OZRZJVZMXDMHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O7S2.C2H4O2/c1-19(31)37-14-10-20-8-12-30(13-9-20)25(32)22(17-38(33,34)15-5-11-27)29-39(35,36)23-7-4-6-21-16-26(2,3)18-28-24(21)23;1-2(3)4/h4,6-7,20,22,28-29H,5,8-18,27H2,1-3H3;1H3,(H,3,4).

What are the key properties of acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?

acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate has a molecular weight of 646.83 g/mol, XLogP of 1.37, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[1-[3-(3-aminopropylsulfonyl)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate is sourced from PubChem (CID 70088159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).