2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid

C55H103N7O25S4 — CID 164806565

About 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid

2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid (PubChem CID 164806565) has the molecular formula C55H103N7O25S4 and a molecular weight of 1390.72 g/mol. Its IUPAC name is 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid
• PubChem CID: 164806565
• Molecular Formula: C55H103N7O25S4
• Molecular Weight: 1390.72 g/mol
• Exact Mass: 1389.59
• IUPAC Name: 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid
• SMILES: CCC1O[C@H](OCC2O[C@H](OCC3O[C@H](OC)[C@@H](OCCCSCCNC(=O)CN(CCN(C)CCN(C)CC(=O)O)CC(=O)O)C(O)[C@@H]3O)[C@@H](OCCCSCCN)C(O)[C@@H]2O)[C@@H](OCCCSCC/N=C(\N)CS[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C55H103N7O25S4/c1-5-32-40(69)45(74)50(80-18-8-20-89-23-10-58-36(57)31-91-55-48(77)44(73)41(70)33(28-63)87-55)53(84-32)82-30-35-43(72)47(76)51(81-17-6-19-88-22-9-56)54(86-35)83-29-34-42(71)46(75)49(52(78-4)85-34)79-16-7-21-90-24-11-59-37(64)25-62(27-39(67)68)15-14-60(2)12-13-61(3)26-38(65)66/h32-35,40-55,63,69-77H,5-31,56H2,1-4H3,(H2,57,58)(H,59,64)(H,65,66)(H,67,68)/t32?,33?,34?,35?,40-,41-,42-,43-,44-,45?,46?,47?,48?,49+,50+,51+,52+,53+,54+,55-/m1/s1
• InChIKey: PYJWZELYSHDEBZ-RRHHBPCHSA-N
• XLogP: -5.76
• TPSA: 472.42 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 47
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.72
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid?

The IUPAC name of 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid (CID 164806565) is 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid.

What is the SMILES notation for 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid?

The canonical SMILES for 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid is CCC1O[C@H](OCC2O[C@H](OCC3O[C@H](OC)[C@@H](OCCCSCCNC(=O)CN(CCN(C)CCN(C)CC(=O)O)CC(=O)O)C(O)[C@@H]3O)[C@@H](OCCCSCCN)C(O)[C@@H]2O)[C@@H](OCCCSCC/N=C(\N)CS[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C(O)[C@@H]1O.

What is the InChIKey of 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid?

The InChIKey is PYJWZELYSHDEBZ-RRHHBPCHSA-N. The full InChI is InChI=1S/C55H103N7O25S4/c1-5-32-40(69)45(74)50(80-18-8-20-89-23-10-58-36(57)31-91-55-48(77)44(73)41(70)33(28-63)87-55)53(84-32)82-30-35-43(72)47(76)51(81-17-6-19-88-22-9-56)54(86-35)83-29-34-42(71)46(75)49(52(78-4)85-34)79-16-7-21-90-24-11-59-37(64)25-62(27-39(67)68)15-14-60(2)12-13-61(3)26-38(65)66/h32-35,40-55,63,69-77H,5-31,56H2,1-4H3,(H2,57,58)(H,59,64)(H,65,66)(H,67,68)/t32?,33?,34?,35?,40-,41-,42-,43-,44-,45?,46?,47?,48?,49+,50+,51+,52+,53+,54+,55-/m1/s1.

What are the key properties of 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid?

2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid has a molecular weight of 1390.72 g/mol, XLogP of -5.76, 47 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid is sourced from PubChem (CID 164806565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).