2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane

C51H85MnN11O19S4 — CID 157108956

About 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane

2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane (PubChem CID 157108956) has the molecular formula C51H85MnN11O19S4 and a molecular weight of 1339.50 g/mol. Its IUPAC name is 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane.

Molecular Properties

• Compound Name: 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane
• PubChem CID: 157108956
• Molecular Formula: C51H85MnN11O19S4
• Molecular Weight: 1339.50 g/mol
• Exact Mass: 1338.43
• IUPAC Name: 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane
• SMILES: C.CC(=O)O[C@H]1[C@H](C)[C@H](C)CO[C@@H]1N=C=S.O=C(O)C(CCNC(=S)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)N1CCN(CCCNC(=S)N[C@H]2OCC(O)[C@@H](O)[C@@H]2O)CCN(C(CCNC(=S)N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)O)Cc2cccc(n2)C1.[Mn]
• InChI: InChI=1S/C40H66N10O16S3.C10H15NO3S.CH4.Mn/c51-24-17-64-33(30(57)27(24)54)45-38(67)41-7-2-10-48-11-13-49(22(36(60)61)5-8-42-39(68)46-34-31(58)28(55)25(52)18-65-34)15-20-3-1-4-21(44-20)16-50(14-12-48)23(37(62)63)6-9-43-40(69)47-35-32(59)29(56)26(53)19-66-35;1-6-4-13-10(11-5-15)9(7(6)2)14-8(3)12;;/h1,3-4,22-35,51-59H,2,5-19H2,(H,60,61)(H,62,63)(H2,41,45,67)(H2,42,46,68)(H2,43,47,69);6-7,9-10H,4H2,1-3H3;1H4;/t22?,23?,24?,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+;6-,7-,9+,10+;;/m11../s1
• InChIKey: REHAAVZVSBEUNB-BSPJEYANSA-N
• XLogP: -4.93
• TPSA: 427.04 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.50
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane?

The IUPAC name of 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane (CID 157108956) is 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane.

What is the SMILES notation for 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane?

The canonical SMILES for 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane is C.CC(=O)O[C@H]1[C@H](C)[C@H](C)CO[C@@H]1N=C=S.O=C(O)C(CCNC(=S)N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)N1CCN(CCCNC(=S)N[C@H]2OCC(O)[C@@H](O)[C@@H]2O)CCN(C(CCNC(=S)N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)O)Cc2cccc(n2)C1.[Mn].

What is the InChIKey of 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane?

The InChIKey is REHAAVZVSBEUNB-BSPJEYANSA-N. The full InChI is InChI=1S/C40H66N10O16S3.C10H15NO3S.CH4.Mn/c51-24-17-64-33(30(57)27(24)54)45-38(67)41-7-2-10-48-11-13-49(22(36(60)61)5-8-42-39(68)46-34-31(58)28(55)25(52)18-65-34)15-20-3-1-4-21(44-20)16-50(14-12-48)23(37(62)63)6-9-43-40(69)47-35-32(59)29(56)26(53)19-66-35;1-6-4-13-10(11-5-15)9(7(6)2)14-8(3)12;;/h1,3-4,22-35,51-59H,2,5-19H2,(H,60,61)(H,62,63)(H2,41,45,67)(H2,42,46,68)(H2,43,47,69);6-7,9-10H,4H2,1-3H3;1H4;/t22?,23?,24?,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+;6-,7-,9+,10+;;/m11../s1.

What are the key properties of 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane?

2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane has a molecular weight of 1339.50 g/mol, XLogP of -4.93, 19 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[1-carboxy-3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-6-[3-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]propyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]-4-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamothioylamino]butanoic acid;[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate;manganese;methane is sourced from PubChem (CID 157108956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).