(3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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

C59H91N9O20 — CID 140872137

About (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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

(3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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 140872137) has the molecular formula C59H91N9O20 and a molecular weight of 1246.42 g/mol. Its IUPAC name is (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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: (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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: 140872137
• Molecular Formula: C59H91N9O20
• Molecular Weight: 1246.42 g/mol
• Exact Mass: 1245.64
• IUPAC Name: (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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)CNC(=O)CNC(=O)CON)ccc1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O)C(C)C
• InChI: InChI=1S/C59H91N9O20/c1-13-32(6)47(40(83-11)25-44(72)68-23-17-20-38(68)52(84-12)33(7)54(77)63-34(8)48(73)35-18-15-14-16-19-35)66(9)56(79)45(30(2)3)65-55(78)46(31(4)5)67(10)59(82)85-28-36-24-37(64-42(70)27-61-41(69)26-62-43(71)29-86-60)21-22-39(36)87-58-51(76)49(74)50(75)53(88-58)57(80)81/h14-16,18-19,21-22,24,30-34,38,40,45-53,58,73-76H,13,17,20,23,25-29,60H2,1-12H3,(H,61,69)(H,62,71)(H,63,77)(H,64,70)(H,65,78)(H,80,81)/t32?,33-,34-,38+,40-,45+,46+,47+,48-,49+,50+,51?,52-,53?,58-/m1/s1
• InChIKey: MBKBKGUZRVEOSB-MRYZIVHMSA-N
• XLogP: -0.09
• TPSA: 406.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.42
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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 (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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 140872137) is (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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 (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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 (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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)CNC(=O)CNC(=O)CON)ccc1O[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O)C1O)C(C)C.

What is the InChIKey of (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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 MBKBKGUZRVEOSB-MRYZIVHMSA-N. The full InChI is InChI=1S/C59H91N9O20/c1-13-32(6)47(40(83-11)25-44(72)68-23-17-20-38(68)52(84-12)33(7)54(77)63-34(8)48(73)35-18-15-14-16-19-35)66(9)56(79)45(30(2)3)65-55(78)46(31(4)5)67(10)59(82)85-28-36-24-37(64-42(70)27-61-41(69)26-62-43(71)29-86-60)21-22-39(36)87-58-51(76)49(74)50(75)53(88-58)57(80)81/h14-16,18-19,21-22,24,30-34,38,40,45-53,58,73-76H,13,17,20,23,25-29,60H2,1-12H3,(H,61,69)(H,62,71)(H,63,77)(H,64,70)(H,65,78)(H,80,81)/t32?,33-,34-,38+,40-,45+,46+,47+,48-,49+,50+,51?,52-,53?,58-/m1/s1.

What are the key properties of (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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?

(3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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 1246.42 g/mol, XLogP of -0.09, 32 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6S)-6-[4-[[2-[[2-[(2-aminooxyacetyl)amino]acetyl]amino]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 140872137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).