(3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione

C34H49N3O5 — CID 155568626

IUPAC(3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione
SMILESC[C@@H](OCc1ccccc1)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C34H49N3O5/c1-26(42-25-28-19-13-10-14-20-28)33-34(41)35-22-16-8-6-4-2-3-5-7-15-21-31(39)36-29(30(38)24-32(40)37-33)23-27-17-11-9-12-18-27/h9-14,17-20,26,29-30,33,38H,2-8,15-16,21-25H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t26-,29+,30+,33+/m1/s1
InChIKeyNVMKVRKXOYBACS-RZGHOXDUSA-N
MW579.78 g/mol
LogP4.59
Rot. Bonds6

About (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione

(3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione (PubChem CID 155568626) has the molecular formula C34H49N3O5 and a molecular weight of 579.78 g/mol. Its IUPAC name is (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione.

Molecular Properties

Compound Name(3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione
PubChem CID155568626
Molecular FormulaC34H49N3O5
Molecular Weight579.78 g/mol
Exact Mass579.37
IUPAC Name(3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione
SMILESC[C@@H](OCc1ccccc1)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C34H49N3O5/c1-26(42-25-28-19-13-10-14-20-28)33-34(41)35-22-16-8-6-4-2-3-5-7-15-21-31(39)36-29(30(38)24-32(40)37-33)23-27-17-11-9-12-18-27/h9-14,17-20,26,29-30,33,38H,2-8,15-16,21-25H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t26-,29+,30+,33+/m1/s1
InChIKeyNVMKVRKXOYBACS-RZGHOXDUSA-N
XLogP4.59
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.78
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione?
The IUPAC name of (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione (CID 155568626) is (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione.
What is the SMILES notation for (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione?
The canonical SMILES for (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione is C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O.
What is the InChIKey of (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione?
The InChIKey is NVMKVRKXOYBACS-RZGHOXDUSA-N. The full InChI is InChI=1S/C34H49N3O5/c1-26(42-25-28-19-13-10-14-20-28)33-34(41)35-22-16-8-6-4-2-3-5-7-15-21-31(39)36-29(30(38)24-32(40)37-33)23-27-17-11-9-12-18-27/h9-14,17-20,26,29-30,33,38H,2-8,15-16,21-25H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t26-,29+,30+,33+/m1/s1.
What are the key properties of (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione?
(3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione has a molecular weight of 579.78 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S)-8-benzyl-7-hydroxy-3-[(1R)-1-phenylmethoxyethyl]-1,4,9-triazacyclohenicosane-2,5,10-trione is sourced from PubChem (CID 155568626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).