(5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide

About (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide

(5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide (PubChem CID 159965873) has the molecular formula C39H52N8O8S and a molecular weight of 792.96 g/mol. Its IUPAC name is (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide.

Molecular Properties

Compound Name	(5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide
PubChem CID	159965873
Molecular Formula	C39H52N8O8S
Molecular Weight	792.96 g/mol
Exact Mass	792.36
IUPAC Name	(5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide
SMILES	C[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChI	InChI=1S/C39H52N8O8S/c1-22-36(52)45-30(16-24-10-4-3-5-11-24)38(54)44-29(17-26-19-42-28-14-7-6-13-27(26)28)32(49)18-25(12-8-9-15-40)37(53)47-34(23(2)48)39(55)46-31(35(41)51)20-56-21-33(50)43-22/h3-7,10-11,13-14,19,22-23,25,29-31,34,42,48H,8-9,12,15-18,20-21,40H2,1-2H3,(H2,41,51)(H,43,50)(H,44,54)(H,45,52)(H,46,55)(H,47,53)/t22-,23+,25+,29+,30-,31-,34-/m0/s1
InChIKey	ODXPBWATEVMBCO-VWSZVJOESA-N
XLogP	-0.29
TPSA	267.70 Å²
H-Bond Donors	9
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide?

The IUPAC name of (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide (CID 159965873) is (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide.

What is the SMILES notation for (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide?

The canonical SMILES for (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide is C[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide?

The InChIKey is ODXPBWATEVMBCO-VWSZVJOESA-N. The full InChI is InChI=1S/C39H52N8O8S/c1-22-36(52)45-30(16-24-10-4-3-5-11-24)38(54)44-29(17-26-19-42-28-14-7-6-13-27(26)28)32(49)18-25(12-8-9-15-40)37(53)47-34(23(2)48)39(55)46-31(35(41)51)20-56-21-33(50)43-22/h3-7,10-11,13-14,19,22-23,25,29-31,34,42,48H,8-9,12,15-18,20-21,40H2,1-2H3,(H2,41,51)(H,43,50)(H,44,54)(H,45,52)(H,46,55)(H,47,53)/t22-,23+,25+,29+,30-,31-,34-/m0/s1.

What are the key properties of (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide?

(5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide has a molecular weight of 792.96 g/mol, XLogP of -0.29, 10 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide is sourced from PubChem (CID 159965873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).