bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate

C98H172N15O30P3S8 — CID 162225475

About bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate

bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate (PubChem CID 162225475) has the molecular formula C98H172N15O30P3S8 and a molecular weight of 2396.01 g/mol. Its IUPAC name is bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate.

Molecular Properties

• Compound Name: bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate
• PubChem CID: 162225475
• Molecular Formula: C98H172N15O30P3S8
• Molecular Weight: 2396.01 g/mol
• Exact Mass: 2393.96
• IUPAC Name: bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate
• SMILES: CCCCSC1CCC1SCCCC(=O)CN(CCN(CCC(=O)O)CCN(CC(C)=O)CC(=O)O)CC(=O)O.NCCSC1CCC1SCCN.NCCSC1CCC1SCCN.O=C(O)CCN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1.O=C1CN(CCN2CC(=O)OC(=O)C2)CC(=O)O1.[3H]C(P)OC(=O)CCN(CCN(CC(C)=O)CC(=O)OC([3H])P)CCN(CC(=O)CCCSC1CCC1SCCCC)CC(=O)OC([3H])P
• InChI: InChI=1S/C30H56N3O8P3S2.C27H47N3O8S2.C15H21N3O8.C10H12N2O6.2C8H18N2S2/c1-3-4-15-45-26-7-8-27(26)46-16-5-6-25(35)18-33(20-30(38)41-23-44)14-12-31(10-9-28(36)39-21-42)11-13-32(17-24(2)34)19-29(37)40-22-43;1-3-4-15-39-23-7-8-24(23)40-16-5-6-22(32)18-30(20-27(37)38)14-12-28(10-9-25(33)34)11-13-29(17-21(2)31)19-26(35)36;19-11(20)1-2-16(3-5-17-7-12(21)25-13(22)8-17)4-6-18-9-14(23)26-15(24)10-18;13-7-3-11(4-8(14)17-7)1-2-12-5-9(15)18-10(16)6-12;2*9-3-5-11-7-1-2-8(7)12-6-4-10/h26-27H,3-23,42-44H2,1-2H3;23-24H,3-20H2,1-2H3,(H,33,34)(H,35,36)(H,37,38);1-10H2,(H,19,20);1-6H2;2*7-8H,1-6,9-10H2/i21T,22T,23T
• InChIKey: ZURVWOPJDCBGJM-KMWHRUOVSA-N
• XLogP: 2.51
• TPSA: 609.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 49
• Rotatable Bonds: 79
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2396.01
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate?

The IUPAC name of bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate (CID 162225475) is bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate.

What is the SMILES notation for bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate?

The canonical SMILES for bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate is CCCCSC1CCC1SCCCC(=O)CN(CCN(CCC(=O)O)CCN(CC(C)=O)CC(=O)O)CC(=O)O.NCCSC1CCC1SCCN.NCCSC1CCC1SCCN.O=C(O)CCN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1.O=C1CN(CCN2CC(=O)OC(=O)C2)CC(=O)O1.[3H]C(P)OC(=O)CCN(CCN(CC(C)=O)CC(=O)OC([3H])P)CCN(CC(=O)CCCSC1CCC1SCCCC)CC(=O)OC([3H])P.

What is the InChIKey of bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate?

The InChIKey is ZURVWOPJDCBGJM-KMWHRUOVSA-N. The full InChI is InChI=1S/C30H56N3O8P3S2.C27H47N3O8S2.C15H21N3O8.C10H12N2O6.2C8H18N2S2/c1-3-4-15-45-26-7-8-27(26)46-16-5-6-25(35)18-33(20-30(38)41-23-44)14-12-31(10-9-28(36)39-21-42)11-13-32(17-24(2)34)19-29(37)40-22-43;1-3-4-15-39-23-7-8-24(23)40-16-5-6-22(32)18-30(20-27(37)38)14-12-28(10-9-25(33)34)11-13-29(17-21(2)31)19-26(35)36;19-11(20)1-2-16(3-5-17-7-12(21)25-13(22)8-17)4-6-18-9-14(23)26-15(24)10-18;13-7-3-11(4-8(14)17-7)1-2-12-5-9(15)18-10(16)6-12;2*9-3-5-11-7-1-2-8(7)12-6-4-10/h26-27H,3-23,42-44H2,1-2H3;23-24H,3-20H2,1-2H3,(H,33,34)(H,35,36)(H,37,38);1-10H2,(H,19,20);1-6H2;2*7-8H,1-6,9-10H2/i21T,22T,23T;;;;;.

What are the key properties of bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate?

bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate has a molecular weight of 2396.01 g/mol, XLogP of 2.51, 79 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2-(2-aminoethylsulfanyl)cyclobutyl]sulfanylethanamine);3-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]propanoic acid;3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;[phosphanyl(tritio)methyl] 3-[2-[[5-(2-butylsulfanylcyclobutyl)sulfanyl-2-oxopentyl]-[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]amino]ethyl-[2-[[2-oxo-2-[phosphanyl(tritio)methoxy]ethyl]-(2-oxopropyl)amino]ethyl]amino]propanoate is sourced from PubChem (CID 162225475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).