(2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid

C67H99N7O20 — CID 159106066

About (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid

(2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid (PubChem CID 159106066) has the molecular formula C67H99N7O20 and a molecular weight of 1322.56 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid
• PubChem CID: 159106066
• Molecular Formula: C67H99N7O20
• Molecular Weight: 1322.56 g/mol
• Exact Mass: 1321.69
• IUPAC Name: (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-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](OCNC(=O)OCc1ccc(O[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C67H99N7O20/c1-14-39(6)58(72(11)63(84)44(37(2)3)33-48(76)57(38(4)5)71(9)10)50(89-12)34-55(81)73-29-18-21-46(73)62(90-13)41(8)47(75)31-40(7)61(43-19-16-15-17-20-43)92-36-69-67(88)91-35-42-22-23-49(93-66-56(64(85)86)59(82)60(83)65(87)94-66)45(32-42)70-52(78)26-28-68-51(77)27-30-74-53(79)24-25-54(74)80/h15-17,19-20,22-25,32,37-41,44,46,50,56-62,65-66,82-83,87H,14,18,21,26-31,33-36H2,1-13H3,(H,68,77)(H,69,88)(H,70,78)(H,85,86)/t39-,40-,41-,44-,46-,50+,56+,57-,58-,59-,60+,61+,62+,65+,66-/m0/s1
• InChIKey: MTTWXXKXBSSVRF-HSGBXJQSSA-N
• XLogP: 4.20
• TPSA: 356.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.56
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid (CID 159106066) is (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-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](OCNC(=O)OCc1ccc(O[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid?

The InChIKey is MTTWXXKXBSSVRF-HSGBXJQSSA-N. The full InChI is InChI=1S/C67H99N7O20/c1-14-39(6)58(72(11)63(84)44(37(2)3)33-48(76)57(38(4)5)71(9)10)50(89-12)34-55(81)73-29-18-21-46(73)62(90-13)41(8)47(75)31-40(7)61(43-19-16-15-17-20-43)92-36-69-67(88)91-35-42-22-23-49(93-66-56(64(85)86)59(82)60(83)65(87)94-66)45(32-42)70-52(78)26-28-68-51(77)27-30-74-53(79)24-25-54(74)80/h15-17,19-20,22-25,32,37-41,44,46,50,56-62,65-66,82-83,87H,14,18,21,26-31,33-36H2,1-13H3,(H,68,77)(H,69,88)(H,70,78)(H,85,86)/t39-,40-,41-,44-,46-,50+,56+,57-,58-,59-,60+,61+,62+,65+,66-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid?

(2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid has a molecular weight of 1322.56 g/mol, XLogP of 4.20, 37 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-2-[4-[[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-2,5-dimethyl-4-oxo-1-phenylhexoxy]methylcarbamoyloxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-4,5,6-trihydroxyoxane-3-carboxylic acid is sourced from PubChem (CID 159106066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).