2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid

C57H107N7O25S4 — CID 156683057

About 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid

2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid (PubChem CID 156683057) has the molecular formula C57H107N7O25S4 and a molecular weight of 1418.77 g/mol. Its IUPAC name is 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid
• PubChem CID: 156683057
• Molecular Formula: C57H107N7O25S4
• Molecular Weight: 1418.77 g/mol
• Exact Mass: 1417.62
• IUPAC Name: 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid
• SMILES: CCC1O[C@H](OCC2O[C@H](OCC3O[C@H](OC)C(OCCCSCCNC(=O)CN(CCCCN(C)CCN(C)CC(=O)O)CC(=O)O)[C@@H](O)[C@@H]3O)C(OCCCSCCN)[C@@H](O)[C@@H]2O)C(OCCCSCC/N=C(\N)CS[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C57H107N7O25S4/c1-5-34-42(71)47(76)52(82-20-10-22-91-25-12-60-38(59)33-93-57-50(79)46(75)43(72)35(30-65)89-57)55(86-34)84-32-37-45(74)49(78)53(83-19-8-21-90-24-11-58)56(88-37)85-31-36-44(73)48(77)51(54(80-4)87-36)81-18-9-23-92-26-13-61-39(66)27-64(29-41(69)70)15-7-6-14-62(2)16-17-63(3)28-40(67)68/h34-37,42-57,65,71-79H,5-33,58H2,1-4H3,(H2,59,60)(H,61,66)(H,67,68)(H,69,70)/t34?,35?,36?,37?,42-,43-,44-,45-,46?,47+,48+,49+,50-,51?,52?,53?,54+,55+,56+,57-/m1/s1
• InChIKey: YAROFBJXGPENTM-TXMNVBPTSA-N
• XLogP: -4.98
• TPSA: 472.42 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 49
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.77
LogP ≤ 5	-4.98
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-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid?

The IUPAC name of 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid (CID 156683057) is 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid.

What is the SMILES notation for 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid?

The canonical SMILES for 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid is CCC1O[C@H](OCC2O[C@H](OCC3O[C@H](OC)C(OCCCSCCNC(=O)CN(CCCCN(C)CCN(C)CC(=O)O)CC(=O)O)[C@@H](O)[C@@H]3O)C(OCCCSCCN)[C@@H](O)[C@@H]2O)C(OCCCSCC/N=C(\N)CS[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid?

The InChIKey is YAROFBJXGPENTM-TXMNVBPTSA-N. The full InChI is InChI=1S/C57H107N7O25S4/c1-5-34-42(71)47(76)52(82-20-10-22-91-25-12-60-38(59)33-93-57-50(79)46(75)43(72)35(30-65)89-57)55(86-34)84-32-37-45(74)49(78)53(83-19-8-21-90-24-11-58)56(88-37)85-31-36-44(73)48(77)51(54(80-4)87-36)81-18-9-23-92-26-13-61-39(66)27-64(29-41(69)70)15-7-6-14-62(2)16-17-63(3)28-40(67)68/h34-37,42-57,65,71-79H,5-33,58H2,1-4H3,(H2,59,60)(H,61,66)(H,67,68)(H,69,70)/t34?,35?,36?,37?,42-,43-,44-,45-,46?,47+,48+,49+,50-,51?,52?,53?,54+,55+,56+,57-/m1/s1.

What are the key properties of 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid?

2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid has a molecular weight of 1418.77 g/mol, XLogP of -4.98, 49 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,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]butyl-methylamino]ethyl-methylamino]acetic acid is sourced from PubChem (CID 156683057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).