3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide

C56H73N13O11S — CID 11528214

About 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide

3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide (PubChem CID 11528214) has the molecular formula C56H73N13O11S and a molecular weight of 1136.35 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide
• PubChem CID: 11528214
• Molecular Formula: C56H73N13O11S
• Molecular Weight: 1136.35 g/mol
• Exact Mass: 1135.53
• IUPAC Name: 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O
• InChI: InChI=1S/C56H73N13O11S/c57-26-8-7-14-39-49(74)69-46(32-81)55(80)68-45(31-36-18-22-38(71)23-19-36)54(79)67-44(30-35-16-20-37(70)21-17-35)53(78)66-43(29-34-12-5-2-6-13-34)52(77)65-42(28-33-10-3-1-4-11-33)51(76)64-41(24-25-47(58)72)50(75)63-40(48(73)62-39)15-9-27-61-56(59)60/h1-6,10-13,16-23,39-46,70-71,81H,7-9,14-15,24-32,57H2,(H2,58,72)(H,62,73)(H,63,75)(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,68,80)(H,69,74)(H4,59,60,61)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: GOQAKPUBDFSMSJ-QVWIHFFISA-N
• XLogP: -1.36
• TPSA: 406.77 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.35
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide?

The IUPAC name of 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide (CID 11528214) is 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide.

What is the SMILES notation for 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide?

The canonical SMILES for 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide is NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O.

What is the InChIKey of 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide?

The InChIKey is GOQAKPUBDFSMSJ-QVWIHFFISA-N. The full InChI is InChI=1S/C56H73N13O11S/c57-26-8-7-14-39-49(74)69-46(32-81)55(80)68-45(31-36-18-22-38(71)23-19-36)54(79)67-44(30-35-16-20-37(70)21-17-35)53(78)66-43(29-34-12-5-2-6-13-34)52(77)65-42(28-33-10-3-1-4-11-33)51(76)64-41(24-25-47(58)72)50(75)63-40(48(73)62-39)15-9-27-61-56(59)60/h1-6,10-13,16-23,39-46,70-71,81H,7-9,14-15,24-32,57H2,(H2,58,72)(H,62,73)(H,63,75)(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,68,80)(H,69,74)(H4,59,60,61)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide?

3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide has a molecular weight of 1136.35 g/mol, XLogP of -1.36, 20 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide is sourced from PubChem (CID 11528214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).