N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C65H84N12O16S — CID 91596633

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 91596633) has the molecular formula C65H84N12O16S and a molecular weight of 1321.52 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 91596633
• Molecular Formula: C65H84N12O16S
• Molecular Weight: 1321.52 g/mol
• Exact Mass: 1320.58
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COC(c1ccccc1)C1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OCCN)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)cc4)s3)cc2)CC1
• InChI: InChI=1S/C65H84N12O16S/c1-34-32-77-54(55(34)84)61(89)68-31-43(79)29-45(69-57(85)39-10-12-40(13-11-39)62-73-74-63(94-62)41-14-16-42(17-15-41)75-24-20-38(21-25-75)56(92-3)37-7-5-4-6-8-37)58(86)70-51(35(2)78)64(90)76-33-44(80)30-46(76)59(87)71-52(60(88)72-53(65(77)91)48(82)19-22-66)49(83)27-36-9-18-47(81)50(28-36)93-26-23-67/h4-18,28,34-35,38,43-46,48-49,51-56,78-84H,19-27,29-33,66-67H2,1-3H3,(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,88)/t34-,35+,43+,44+,45-,46-,48+,49+,51-,52-,53-,54-,55-,56?/m0/s1
• InChIKey: NCRSUCNBFDXVIF-JDMDZVESSA-N
• XLogP: -1.18
• TPSA: 427.25 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.52
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 91596633) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is COC(c1ccccc1)C1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OCCN)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)cc4)s3)cc2)CC1.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is NCRSUCNBFDXVIF-JDMDZVESSA-N. The full InChI is InChI=1S/C65H84N12O16S/c1-34-32-77-54(55(34)84)61(89)68-31-43(79)29-45(69-57(85)39-10-12-40(13-11-39)62-73-74-63(94-62)41-14-16-42(17-15-41)75-24-20-38(21-25-75)56(92-3)37-7-5-4-6-8-37)58(86)70-51(35(2)78)64(90)76-33-44(80)30-46(76)59(87)71-52(60(88)72-53(65(77)91)48(82)19-22-66)49(83)27-36-9-18-47(81)50(28-36)93-26-23-67/h4-18,28,34-35,38,43-46,48-49,51-56,78-84H,19-27,29-33,66-67H2,1-3H3,(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,88)/t34-,35+,43+,44+,45-,46-,48+,49+,51-,52-,53-,54-,55-,56?/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1321.52 g/mol, XLogP of -1.18, 18 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-(2-aminoethoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-amino-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-[methoxy(phenyl)methyl]piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 91596633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).