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-(cyclopentylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C63H87N13O15S — CID 91422592

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-(cyclopentylmethyl)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-(cyclopentylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 91422592) has the molecular formula C63H87N13O15S and a molecular weight of 1298.53 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-(cyclopentylmethyl)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)-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-(cyclopentylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 91422592
• Molecular Formula: C63H87N13O15S
• Molecular Weight: 1298.53 g/mol
• Exact Mass: 1297.62
• IUPAC Name: 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-(cyclopentylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCN(CC6CCCC6)CC5)cc4)s3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OCCCN)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C63H87N13O15S/c1-34-31-76-53(54(34)83)59(88)66-30-42(78)28-44(67-55(84)38-9-11-39(12-10-38)60-71-72-61(92-60)40-13-15-41(16-14-40)74-23-21-73(22-24-74)32-36-6-3-4-7-36)56(85)68-50(35(2)77)62(89)75-33-43(79)29-45(75)57(86)69-51(58(87)70-52(63(76)90)47(81)18-20-65)48(82)26-37-8-17-46(80)49(27-37)91-25-5-19-64/h8-17,27,34-36,42-45,47-48,50-54,77-83H,3-7,18-26,28-33,64-65H2,1-2H3,(H,66,88)(H,67,84)(H,68,85)(H,69,86)(H,70,87)/t34-,35+,42+,43+,44-,45-,47+,48+,50-,51-,52-,53-,54-/m0/s1
• InChIKey: UVPWJPVZPYKJRC-JIPHSMNESA-N
• XLogP: -2.09
• TPSA: 421.26 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.53
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

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)-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-(cyclopentylmethyl)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-(cyclopentylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 91422592) 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-(cyclopentylmethyl)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-(cyclopentylmethyl)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-(cyclopentylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3nnc(-c4ccc(N5CCN(CC6CCCC6)CC5)cc4)s3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OCCCN)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

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-(cyclopentylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is UVPWJPVZPYKJRC-JIPHSMNESA-N. The full InChI is InChI=1S/C63H87N13O15S/c1-34-31-76-53(54(34)83)59(88)66-30-42(78)28-44(67-55(84)38-9-11-39(12-10-38)60-71-72-61(92-60)40-13-15-41(16-14-40)74-23-21-73(22-24-74)32-36-6-3-4-7-36)56(85)68-50(35(2)77)62(89)75-33-43(79)29-45(75)57(86)69-51(58(87)70-52(63(76)90)47(81)18-20-65)48(82)26-37-8-17-46(80)49(27-37)91-25-5-19-64/h8-17,27,34-36,42-45,47-48,50-54,77-83H,3-7,18-26,28-33,64-65H2,1-2H3,(H,66,88)(H,67,84)(H,68,85)(H,69,86)(H,70,87)/t34-,35+,42+,43+,44-,45-,47+,48+,50-,51-,52-,53-,54-/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-(cyclopentylmethyl)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-(cyclopentylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1298.53 g/mol, XLogP of -2.09, 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)-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-(cyclopentylmethyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 91422592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).