(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C76H115N9O23 — CID 160990493

About (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 160990493) has the molecular formula C76H115N9O23 and a molecular weight of 1522.80 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 160990493
• Molecular Formula: C76H115N9O23
• Molecular Weight: 1522.80 g/mol
• Exact Mass: 1521.81
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-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)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=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(NC(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOC)NC(=O)[C@H](CNC)N2C(=O)C=CC2=O)c1)C(C)C
• InChI: InChI=1S/C76H115N9O23/c1-15-44(6)64(57(104-13)39-62(92)84-34-21-25-52(84)69(105-14)46(8)54(86)36-45(7)65(93)48-22-17-16-18-23-48)82(10)73(99)49(42(2)3)38-55(87)63(43(4)5)83(11)76(102)106-41-47-26-27-56(107-75-68(96)66(94)67(95)70(108-75)74(100)101)51(37-47)80-59(89)30-33-79-71(97)50(24-19-20-32-78-58(88)31-35-103-12)81-72(98)53(40-77-9)85-60(90)28-29-61(85)91/h16-18,22-23,26-29,37,42-46,49-50,52-53,57,63-70,75,77,93-96H,15,19-21,24-25,30-36,38-41H2,1-14H3,(H,78,88)(H,79,97)(H,80,89)(H,81,98)(H,100,101)/t44-,45-,46-,49-,50-,52-,53-,57+,63-,64-,65+,66-,67-,68+,69+,70-,75+/m0/s1
• InChIKey: TUODQYYUQBCWLZ-WLAYISAMSA-N
• XLogP: 2.80
• TPSA: 434.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 45
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.80
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 160990493) is (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-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-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-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)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=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(NC(=O)CCNC(=O)[C@H](CCCCNC(=O)CCOC)NC(=O)[C@H](CNC)N2C(=O)C=CC2=O)c1)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is TUODQYYUQBCWLZ-WLAYISAMSA-N. The full InChI is InChI=1S/C76H115N9O23/c1-15-44(6)64(57(104-13)39-62(92)84-34-21-25-52(84)69(105-14)46(8)54(86)36-45(7)65(93)48-22-17-16-18-23-48)82(10)73(99)49(42(2)3)38-55(87)63(43(4)5)83(11)76(102)106-41-47-26-27-56(107-75-68(96)66(94)67(95)70(108-75)74(100)101)51(37-47)80-59(89)30-33-79-71(97)50(24-19-20-32-78-58(88)31-35-103-12)81-72(98)53(40-77-9)85-60(90)28-29-61(85)91/h16-18,22-23,26-29,37,42-46,49-50,52-53,57,63-70,75,77,93-96H,15,19-21,24-25,30-36,38-41H2,1-14H3,(H,78,88)(H,79,97)(H,80,89)(H,81,98)(H,100,101)/t44-,45-,46-,49-,50-,52-,53-,57+,63-,64-,65+,66-,67-,68+,69+,70-,75+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1522.80 g/mol, XLogP of 2.80, 45 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(methylamino)propanoyl]amino]-6-(3-methoxypropanoylamino)hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 160990493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).