(3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione

C29H47N3O4S — CID 155566247

IUPAC(3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
SMILESCC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](CSCc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C29H47N3O4S/c1-22(2)28-29(36)30-18-14-9-7-5-3-4-6-8-13-17-26(34)31-24(25(33)19-27(35)32-28)21-37-20-23-15-11-10-12-16-23/h10-12,15-16,22,24-25,28,33H,3-9,13-14,17-21H2,1-2H3,(H,30,36)(H,31,34)(H,32,35)/t24-,25-,28-/m0/s1
InChIKeyAEXFLZKBUQFSQZ-VBOOUTDYSA-N
MW533.78 g/mol
LogP4.33
Rot. Bonds5

About (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione

(3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione (PubChem CID 155566247) has the molecular formula C29H47N3O4S and a molecular weight of 533.78 g/mol. Its IUPAC name is (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione.

Molecular Properties

Compound Name(3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
PubChem CID155566247
Molecular FormulaC29H47N3O4S
Molecular Weight533.78 g/mol
Exact Mass533.33
IUPAC Name(3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
SMILESCC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](CSCc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C29H47N3O4S/c1-22(2)28-29(36)30-18-14-9-7-5-3-4-6-8-13-17-26(34)31-24(25(33)19-27(35)32-28)21-37-20-23-15-11-10-12-16-23/h10-12,15-16,22,24-25,28,33H,3-9,13-14,17-21H2,1-2H3,(H,30,36)(H,31,34)(H,32,35)/t24-,25-,28-/m0/s1
InChIKeyAEXFLZKBUQFSQZ-VBOOUTDYSA-N
XLogP4.33
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.78
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The IUPAC name of (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione (CID 155566247) is (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione.
What is the SMILES notation for (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The canonical SMILES for (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione is CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](CSCc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O.
What is the InChIKey of (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The InChIKey is AEXFLZKBUQFSQZ-VBOOUTDYSA-N. The full InChI is InChI=1S/C29H47N3O4S/c1-22(2)28-29(36)30-18-14-9-7-5-3-4-6-8-13-17-26(34)31-24(25(33)19-27(35)32-28)21-37-20-23-15-11-10-12-16-23/h10-12,15-16,22,24-25,28,33H,3-9,13-14,17-21H2,1-2H3,(H,30,36)(H,31,34)(H,32,35)/t24-,25-,28-/m0/s1.
What are the key properties of (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
(3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione has a molecular weight of 533.78 g/mol, XLogP of 4.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8R)-8-(benzylsulfanylmethyl)-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione is sourced from PubChem (CID 155566247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).