(2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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

C69H109N9O22 — CID 176643615

About (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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

(2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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 176643615) has the molecular formula C69H109N9O22 and a molecular weight of 1416.67 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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: (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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: 176643615
• Molecular Formula: C69H109N9O22
• Molecular Weight: 1416.67 g/mol
• Exact Mass: 1415.77
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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: CC[C@H](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)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(CNC(=O)CCNC(=O)COC2(CN)CN(C(=O)CCOCCOC)C2)c1)C(C)C
• InChI: InChI=1S/C69H109N9O22/c1-14-41(6)56(49(94-12)32-53(82)78-27-18-21-47(78)61(95-13)42(7)63(87)73-43(8)57(83)45-19-16-15-17-20-45)75(9)65(89)54(39(2)3)74-64(88)55(40(4)5)76(10)68(92)97-34-44-22-23-48(99-67-60(86)58(84)59(85)62(100-67)66(90)91)46(31-44)33-72-50(79)24-26-71-51(80)35-98-69(36-70)37-77(38-69)52(81)25-28-96-30-29-93-11/h15-17,19-20,22-23,31,39-43,47,49,54-62,67,83-86H,14,18,21,24-30,32-38,70H2,1-13H3,(H,71,80)(H,72,79)(H,73,87)(H,74,88)(H,90,91)/t41-,42+,43+,47-,49+,54-,55-,56-,57+,58-,59-,60+,61+,62-,67+/m0/s1
• InChIKey: NNJSUVBMIQGBQO-GMBVEJKKSA-N
• XLogP: 0.58
• TPSA: 415.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.67
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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 (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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 176643615) is (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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 (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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 (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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 CC[C@H](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)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(CNC(=O)CCNC(=O)COC2(CN)CN(C(=O)CCOCCOC)C2)c1)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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 NNJSUVBMIQGBQO-GMBVEJKKSA-N. The full InChI is InChI=1S/C69H109N9O22/c1-14-41(6)56(49(94-12)32-53(82)78-27-18-21-47(78)61(95-13)42(7)63(87)73-43(8)57(83)45-19-16-15-17-20-45)75(9)65(89)54(39(2)3)74-64(88)55(40(4)5)76(10)68(92)97-34-44-22-23-48(99-67-60(86)58(84)59(85)62(100-67)66(90)91)46(31-44)33-72-50(79)24-26-71-51(80)35-98-69(36-70)37-77(38-69)52(81)25-28-96-30-29-93-11/h15-17,19-20,22-23,31,39-43,47,49,54-62,67,83-86H,14,18,21,24-30,32-38,70H2,1-13H3,(H,71,80)(H,72,79)(H,73,87)(H,74,88)(H,90,91)/t41-,42+,43+,47-,49+,54-,55-,56-,57+,58-,59-,60+,61+,62-,67+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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?

(2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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 1416.67 g/mol, XLogP of 0.58, 40 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[[3-[[2-[3-(aminomethyl)-1-[3-(2-methoxyethoxy)propanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-[[[(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 176643615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).