N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C65H90N14O16S — CID 91205407

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-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-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 91205407) has the molecular formula C65H90N14O16S and a molecular weight of 1355.58 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-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-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 91205407
• Molecular Formula: C65H90N14O16S
• Molecular Weight: 1355.58 g/mol
• Exact Mass: 1354.64
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OCCNC(=O)CN)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cc3)CC2)CC1
• InChI: InChI=1S/C65H90N14O16S/c1-34-4-13-41(14-5-34)76-21-23-77(24-22-76)42-15-11-40(12-16-42)63-75-74-62(96-63)39-9-7-38(8-10-39)57(88)70-45-28-43(81)31-69-61(92)55-56(87)35(2)32-79(55)65(94)54(48(84)18-19-66)73-60(91)53(49(85)26-37-6-17-47(83)50(27-37)95-25-20-68-51(86)30-67)72-59(90)46-29-44(82)33-78(46)64(93)52(36(3)80)71-58(45)89/h6-12,15-17,27,34-36,41,43-46,48-49,52-56,80-85,87H,4-5,13-14,18-26,28-33,66-67H2,1-3H3,(H,68,86)(H,69,92)(H,70,88)(H,71,89)(H,72,90)(H,73,91)/t34?,35-,36+,41?,43+,44+,45-,46-,48+,49+,52-,53-,54-,55-,56-/m0/s1
• InChIKey: OBQCIAXZLOIKAB-BYJNFMRISA-N
• XLogP: -2.97
• TPSA: 450.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.58
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

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-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-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-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 91205407) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-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-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-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-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)N[C@H]6C[C@@H](O)CNC(=O)[C@@H]7[C@@H](O)[C@@H](C)CN7C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc7ccc(O)c(OCCNC(=O)CN)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cc3)CC2)CC1.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is OBQCIAXZLOIKAB-BYJNFMRISA-N. The full InChI is InChI=1S/C65H90N14O16S/c1-34-4-13-41(14-5-34)76-21-23-77(24-22-76)42-15-11-40(12-16-42)63-75-74-62(96-63)39-9-7-38(8-10-39)57(88)70-45-28-43(81)31-69-61(92)55-56(87)35(2)32-79(55)65(94)54(48(84)18-19-66)73-60(91)53(49(85)26-37-6-17-47(83)50(27-37)95-25-20-68-51(86)30-67)72-59(90)46-29-44(82)33-78(46)64(93)52(36(3)80)71-58(45)89/h6-12,15-17,27,34-36,41,43-46,48-49,52-56,80-85,87H,4-5,13-14,18-26,28-33,66-67H2,1-3H3,(H,68,86)(H,69,92)(H,70,88)(H,71,89)(H,72,90)(H,73,91)/t34?,35-,36+,41?,43+,44+,45-,46-,48+,49+,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-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-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-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1355.58 g/mol, XLogP of -2.97, 18 rotatable bonds, 15 hydrogen bond donors, and 23 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-[(2-aminoacetyl)amino]ethoxy]-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-(4-methylcyclohexyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 91205407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).