(2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C69H103N7O20 — CID 163745103

About (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163745103) has the molecular formula C69H103N7O20 and a molecular weight of 1350.61 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163745103
• Molecular Formula: C69H103N7O20
• Molecular Weight: 1350.61 g/mol
• Exact Mass: 1349.73
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]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](OCN(CC)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)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/C69H103N7O20/c1-15-41(7)59(73(12)66(87)46(39(3)4)35-50(78)58(40(5)6)72(10)11)52(91-13)36-57(83)75-31-20-23-48(75)64(92-14)43(9)49(77)33-42(8)63(45-21-18-17-19-22-45)94-38-74(16-2)69(90)93-37-44-24-25-51(95-68-62(86)60(84)61(85)65(96-68)67(88)89)47(34-44)71-54(80)28-30-70-53(79)29-32-76-55(81)26-27-56(76)82/h17-19,21-22,24-27,34,39-43,46,48,52,58-65,68,84-86H,15-16,20,23,28-33,35-38H2,1-14H3,(H,70,79)(H,71,80)(H,88,89)/t41-,42-,43-,46-,48-,52+,58-,59-,60-,61-,62+,63+,64+,65-,68+/m0/s1
• InChIKey: NDVVUPGTDOJXCM-KSJYAJMKSA-N
• XLogP: 4.72
• TPSA: 347.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
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,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163745103) is (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]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](OCN(CC)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)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,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NDVVUPGTDOJXCM-KSJYAJMKSA-N. The full InChI is InChI=1S/C69H103N7O20/c1-15-41(7)59(73(12)66(87)46(39(3)4)35-50(78)58(40(5)6)72(10)11)52(91-13)36-57(83)75-31-20-23-48(75)64(92-14)43(9)49(77)33-42(8)63(45-21-18-17-19-22-45)94-38-74(16-2)69(90)93-37-44-24-25-51(95-68-62(86)60(84)61(85)65(96-68)67(88)89)47(34-44)71-54(80)28-30-70-53(79)29-32-76-55(81)26-27-56(76)82/h17-19,21-22,24-27,34,39-43,46,48,52,58-65,68,84-86H,15-16,20,23,28-33,35-38H2,1-14H3,(H,70,79)(H,71,80)(H,88,89)/t41-,42-,43-,46-,48-,52+,58-,59-,60-,61-,62+,63+,64+,65-,68+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1350.61 g/mol, XLogP of 4.72, 38 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[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]methyl-ethylcarbamoyl]oxymethyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163745103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).