disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate

C77H101IN4Na2O30S2 — CID 162088806

About disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate

disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate (PubChem CID 162088806) has the molecular formula C77H101IN4Na2O30S2 and a molecular weight of 1799.67 g/mol. Its IUPAC name is disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate
• PubChem CID: 162088806
• Molecular Formula: C77H101IN4Na2O30S2
• Molecular Weight: 1799.67 g/mol
• Exact Mass: 1798.48
• IUPAC Name: disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate
• SMILES: C.C.CC(I)OC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(OC(=O)CC1(CC(=O)OCc2ccccc2)CCCC1)OC(=O)NCCCS(=O)(=O)[O-].CC(OC(=O)CC1(CC(=O)OCc2ccccc2)CCCC1)OC(=O)Oc1ccc([N+](=O)[O-])cc1.NCCCS(=O)(=O)[O-].O=C(O)CC1(CC(=O)OCc2ccccc2)CCCC1.[Na+].[Na+]
• InChI: InChI=1S/C25H27NO9.C22H31NO9S.C16H20O4.C9H8INO5.C3H9NO3S.2CH4.2Na/c1-18(34-24(29)35-21-11-9-20(10-12-21)26(30)31)33-23(28)16-25(13-5-6-14-25)15-22(27)32-17-19-7-3-2-4-8-19;1-17(32-21(26)23-12-7-13-33(27,28)29)31-20(25)15-22(10-5-6-11-22)14-19(24)30-16-18-8-3-2-4-9-18;17-14(18)10-16(8-4-5-9-16)11-15(19)20-12-13-6-2-1-3-7-13;1-6(10)15-9(12)16-8-4-2-7(3-5-8)11(13)14;4-2-1-3-8(5,6)7;;;;/h2-4,7-12,18H,5-6,13-17H2,1H3;2-4,8-9,17H,5-7,10-16H2,1H3,(H,23,26)(H,27,28,29);1-3,6-7H,4-5,8-12H2,(H,17,18);2-6H,1H3;1-4H2,(H,5,6,7);2*1H4;;/q;;;;;;;2*+1/p-2
• InChIKey: ZDHZQHGPDGOJFF-UHFFFAOYSA-L
• XLogP: 7.91
• TPSA: 504.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.67
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate?

The IUPAC name of disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate (CID 162088806) is disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate.

What is the SMILES notation for disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate?

The canonical SMILES for disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate is C.C.CC(I)OC(=O)Oc1ccc([N+](=O)[O-])cc1.CC(OC(=O)CC1(CC(=O)OCc2ccccc2)CCCC1)OC(=O)NCCCS(=O)(=O)[O-].CC(OC(=O)CC1(CC(=O)OCc2ccccc2)CCCC1)OC(=O)Oc1ccc([N+](=O)[O-])cc1.NCCCS(=O)(=O)[O-].O=C(O)CC1(CC(=O)OCc2ccccc2)CCCC1.[Na+].[Na+].

What is the InChIKey of disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate?

The InChIKey is ZDHZQHGPDGOJFF-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H27NO9.C22H31NO9S.C16H20O4.C9H8INO5.C3H9NO3S.2CH4.2Na/c1-18(34-24(29)35-21-11-9-20(10-12-21)26(30)31)33-23(28)16-25(13-5-6-14-25)15-22(27)32-17-19-7-3-2-4-8-19;1-17(32-21(26)23-12-7-13-33(27,28)29)31-20(25)15-22(10-5-6-11-22)14-19(24)30-16-18-8-3-2-4-9-18;17-14(18)10-16(8-4-5-9-16)11-15(19)20-12-13-6-2-1-3-7-13;1-6(10)15-9(12)16-8-4-2-7(3-5-8)11(13)14;4-2-1-3-8(5,6)7;;;;/h2-4,7-12,18H,5-6,13-17H2,1H3;2-4,8-9,17H,5-7,10-16H2,1H3,(H,23,26)(H,27,28,29);1-3,6-7H,4-5,8-12H2,(H,17,18);2-6H,1H3;1-4H2,(H,5,6,7);2*1H4;;/q;;;;;;;2*+1/p-2.

What are the key properties of disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate?

disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate has a molecular weight of 1799.67 g/mol, XLogP of 7.91, 34 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-aminopropane-1-sulfonate;benzyl 2-[1-[2-[1-(4-nitrophenoxy)carbonyloxyethoxy]-2-oxoethyl]cyclopentyl]acetate;1-iodoethyl (4-nitrophenyl) carbonate;methane;2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetic acid;3-[1-[2-[1-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]acetyl]oxyethoxycarbonylamino]propane-1-sulfonate is sourced from PubChem (CID 162088806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).