N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C68H91N13O17S — CID 90954772

IUPACN-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOCCCCOc1ccc(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(OCCCN)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cc3)CC2)cc1
InChIInChI=1S/C68H91N13O17S/c1-38-36-81-58(59(38)88)64(93)71-35-46(83)33-49(72-60(89)41-8-10-42(11-9-41)65-76-77-66(99-65)43-12-14-44(15-13-43)78-24-26-79(27-25-78)45-16-18-48(19-17-45)97-29-5-4-28-96-3)61(90)73-55(39(2)82)67(94)80-37-47(84)34-50(80)62(91)74-56(63(92)75-57(68(81)95)52(86)21-23-70)53(87)31-40-7-20-51(85)54(32-40)98-30-6-22-69/h7-20,32,38-39,46-47,49-50,52-53,55-59,82-88H,4-6,21-31,33-37,69-70H2,1-3H3,(H,71,93)(H,72,89)(H,73,90)(H,74,91)(H,75,92)/t38-,39+,46+,47+,49-,50-,52+,53+,55-,56-,57-,58-,59-/m0/s1
InChIKeyGNQFDYYWMRITNT-XFSYGIFTSA-N
MW1394.62 g/mol
LogP-1.27
Rot. Bonds23

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 90954772) has the molecular formula C68H91N13O17S and a molecular weight of 1394.62 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID90954772
Molecular FormulaC68H91N13O17S
Molecular Weight1394.62 g/mol
Exact Mass1393.64
IUPAC NameN-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOCCCCOc1ccc(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(OCCCN)c7)NC(=O)[C@@H]7C[C@@H](O)CN7C(=O)[C@H]([C@@H](C)O)NC6=O)cc5)s4)cc3)CC2)cc1
InChIInChI=1S/C68H91N13O17S/c1-38-36-81-58(59(38)88)64(93)71-35-46(83)33-49(72-60(89)41-8-10-42(11-9-41)65-76-77-66(99-65)43-12-14-44(15-13-43)78-24-26-79(27-25-78)45-16-18-48(19-17-45)97-29-5-4-28-96-3)61(90)73-55(39(2)82)67(94)80-37-47(84)34-50(80)62(91)74-56(63(92)75-57(68(81)95)52(86)21-23-70)53(87)31-40-7-20-51(85)54(32-40)98-30-6-22-69/h7-20,32,38-39,46-47,49-50,52-53,55-59,82-88H,4-6,21-31,33-37,69-70H2,1-3H3,(H,71,93)(H,72,89)(H,73,90)(H,74,91)(H,75,92)/t38-,39+,46+,47+,49-,50-,52+,53+,55-,56-,57-,58-,59-/m0/s1
InChIKeyGNQFDYYWMRITNT-XFSYGIFTSA-N
XLogP-1.27
TPSA439.72 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.62
LogP ≤ 5-1.27
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]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)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 90954772) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]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)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]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)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is COCCCCOc1ccc(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(OCCCN)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)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GNQFDYYWMRITNT-XFSYGIFTSA-N. The full InChI is InChI=1S/C68H91N13O17S/c1-38-36-81-58(59(38)88)64(93)71-35-46(83)33-49(72-60(89)41-8-10-42(11-9-41)65-76-77-66(99-65)43-12-14-44(15-13-43)78-24-26-79(27-25-78)45-16-18-48(19-17-45)97-29-5-4-28-96-3)61(90)73-55(39(2)82)67(94)80-37-47(84)34-50(80)62(91)74-56(63(92)75-57(68(81)95)52(86)21-23-70)53(87)31-40-7-20-51(85)54(32-40)98-30-6-22-69/h7-20,32,38-39,46-47,49-50,52-53,55-59,82-88H,4-6,21-31,33-37,69-70H2,1-3H3,(H,71,93)(H,72,89)(H,73,90)(H,74,91)(H,75,92)/t38-,39+,46+,47+,49-,50-,52+,53+,55-,56-,57-,58-,59-/m0/s1.
What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1394.62 g/mol, XLogP of -1.27, 23 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R)-2-[3-(3-aminopropoxy)-4-hydroxyphenyl]-1-hydroxyethyl]-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-(4-methoxybutoxy)phenyl]piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 90954772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).