[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium

C78H107N6O14S+ — CID 158116568

About [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium

[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium (PubChem CID 158116568) has the molecular formula C78H107N6O14S+ and a molecular weight of 1384.81 g/mol. Its IUPAC name is [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium
• PubChem CID: 158116568
• Molecular Formula: C78H107N6O14S+
• Molecular Weight: 1384.81 g/mol
• Exact Mass: 1383.76
• IUPAC Name: [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]2O)c(NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1)C(C)C
• InChI: InChI=1S/C78H106N6O14S/c1-15-48(6)70(67(94-13)42-69(89)83-36-23-30-63(83)60(44-85)51(9)64(86)40-54(74-79-35-37-99-74)38-52-24-17-16-18-25-52)82(10)75(91)59(46(2)3)41-65(87)71(47(4)5)84(11,12)43-53-31-32-66(97-77-72(90)49(7)50(8)73(98-77)76(92)95-14)62(39-53)81-68(88)33-34-80-78(93)96-45-61-57-28-21-19-26-55(57)56-27-20-22-29-58(56)61/h16-22,24-29,31-32,35,37,39,46-51,54,59-61,63,67,70-73,77,85,90H,15,23,30,33-34,36,38,40-45H2,1-14H3,(H-,80,81,88,93)/p+1/t48-,49-,50-,51+,54+,59-,60+,63-,67+,70-,71-,72+,73-,77+/m0/s1
• InChIKey: XPMUYXLAOFTXTG-GQOVOWTKSA-O
• XLogP: 11.25
• TPSA: 249.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.81
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

The IUPAC name of [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium (CID 158116568) is [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium.

What is the SMILES notation for [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

The canonical SMILES for [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](C)[C@H](C)[C@H]2O)c(NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1)C(C)C.

What is the InChIKey of [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

The InChIKey is XPMUYXLAOFTXTG-GQOVOWTKSA-O. The full InChI is InChI=1S/C78H106N6O14S/c1-15-48(6)70(67(94-13)42-69(89)83-36-23-30-63(83)60(44-85)51(9)64(86)40-54(74-79-35-37-99-74)38-52-24-17-16-18-25-52)82(10)75(91)59(46(2)3)41-65(87)71(47(4)5)84(11,12)43-53-31-32-66(97-77-72(90)49(7)50(8)73(98-77)76(92)95-14)62(39-53)81-68(88)33-34-80-78(93)96-45-61-57-28-21-19-26-55(57)56-27-20-22-29-58(56)61/h16-22,24-29,31-32,35,37,39,46-51,54,59-61,63,67,70-73,77,85,90H,15,23,30,33-34,36,38,40-45H2,1-14H3,(H-,80,81,88,93)/p+1/t48-,49-,50-,51+,54+,59-,60+,63-,67+,70-,71-,72+,73-,77+/m0/s1.

What are the key properties of [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium?

[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium has a molecular weight of 1384.81 g/mol, XLogP of 11.25, 34 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methoxycarbonyl-4,5-dimethyloxan-2-yl]oxyphenyl]methyl-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-dimethylazanium is sourced from PubChem (CID 158116568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).