6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C60H95N9O21S — CID 134509496

About 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 134509496) has the molecular formula C60H95N9O21S and a molecular weight of 1310.53 g/mol. Its IUPAC name is 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 134509496
• Molecular Formula: C60H95N9O21S
• Molecular Weight: 1310.53 g/mol
• Exact Mass: 1309.64
• IUPAC Name: 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1cc(NC(=O)CN(CCNC(=O)CON)S(C)(=O)=O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O)C(C)C
• InChI: InChI=1S/C60H95N9O21S/c1-14-34(6)48(42(85-11)28-45(72)69-25-18-21-40(69)53(86-12)35(7)55(77)63-36(8)49(73)37-19-16-15-17-20-37)66(9)57(79)46(32(2)3)65-56(78)47(33(4)5)67(10)60(82)87-30-38-27-39(64-43(70)29-68(91(13,83)84)26-24-62-44(71)31-88-61)22-23-41(38)89-59-52(76)50(74)51(75)54(90-59)58(80)81/h15-17,19-20,22-23,27,32-36,40,42,46-54,59,73-76H,14,18,21,24-26,28-31,61H2,1-13H3,(H,62,71)(H,63,77)(H,64,70)(H,65,78)(H,80,81)/t34?,35-,36-,40+,42-,46+,47+,48+,49-,50?,51?,52?,53-,54?,59?/m1/s1
• InChIKey: NJRKTARQEBNTOT-AEXXCOPBSA-N
• XLogP: 0.06
• TPSA: 414.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.53
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 134509496) is 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1cc(NC(=O)CN(CCNC(=O)CON)S(C)(=O)=O)ccc1OC1OC(C(=O)O)C(O)C(O)C1O)C(C)C.

What is the InChIKey of 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NJRKTARQEBNTOT-AEXXCOPBSA-N. The full InChI is InChI=1S/C60H95N9O21S/c1-14-34(6)48(42(85-11)28-45(72)69-25-18-21-40(69)53(86-12)35(7)55(77)63-36(8)49(73)37-19-16-15-17-20-37)66(9)57(79)46(32(2)3)65-56(78)47(33(4)5)67(10)60(82)87-30-38-27-39(64-43(70)29-68(91(13,83)84)26-24-62-44(71)31-88-61)22-23-41(38)89-59-52(76)50(74)51(75)54(90-59)58(80)81/h15-17,19-20,22-23,27,32-36,40,42,46-54,59,73-76H,14,18,21,24-26,28-31,61H2,1-13H3,(H,62,71)(H,63,77)(H,64,70)(H,65,78)(H,80,81)/t34?,35-,36-,40+,42-,46+,47+,48+,49-,50?,51?,52?,53-,54?,59?/m1/s1.

What are the key properties of 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1310.53 g/mol, XLogP of 0.06, 34 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-[2-[(2-aminooxyacetyl)amino]ethyl-methylsulfonylamino]acetyl]amino]-2-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 134509496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).