(3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione

C28H43Cl2N3O4 — CID 155550764

IUPAC(3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-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](Cc2ccc(Cl)c(Cl)c2)NC(=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C28H43Cl2N3O4/c1-19(2)27-28(37)31-15-11-9-7-5-3-4-6-8-10-12-25(35)32-23(24(34)18-26(36)33-27)17-20-13-14-21(29)22(30)16-20/h13-14,16,19,23-24,27,34H,3-12,15,17-18H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)/t23-,24-,27-/m0/s1
InChIKeyUSHDDDDINRNREF-DPZBCOQUSA-N
MW556.58 g/mol
LogP4.94
Rot. Bonds3

About (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione

(3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione (PubChem CID 155550764) has the molecular formula C28H43Cl2N3O4 and a molecular weight of 556.58 g/mol. Its IUPAC name is (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione.

Molecular Properties

Compound Name(3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
PubChem CID155550764
Molecular FormulaC28H43Cl2N3O4
Molecular Weight556.58 g/mol
Exact Mass555.26
IUPAC Name(3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-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](Cc2ccc(Cl)c(Cl)c2)NC(=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C28H43Cl2N3O4/c1-19(2)27-28(37)31-15-11-9-7-5-3-4-6-8-10-12-25(35)32-23(24(34)18-26(36)33-27)17-20-13-14-21(29)22(30)16-20/h13-14,16,19,23-24,27,34H,3-12,15,17-18H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)/t23-,24-,27-/m0/s1
InChIKeyUSHDDDDINRNREF-DPZBCOQUSA-N
XLogP4.94
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The IUPAC name of (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione (CID 155550764) is (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione.
What is the SMILES notation for (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The canonical SMILES for (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-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](Cc2ccc(Cl)c(Cl)c2)NC(=O)CCCCCCCCCCCNC1=O.
What is the InChIKey of (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The InChIKey is USHDDDDINRNREF-DPZBCOQUSA-N. The full InChI is InChI=1S/C28H43Cl2N3O4/c1-19(2)27-28(37)31-15-11-9-7-5-3-4-6-8-10-12-25(35)32-23(24(34)18-26(36)33-27)17-20-13-14-21(29)22(30)16-20/h13-14,16,19,23-24,27,34H,3-12,15,17-18H2,1-2H3,(H,31,37)(H,32,35)(H,33,36)/t23-,24-,27-/m0/s1.
What are the key properties of (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
(3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione has a molecular weight of 556.58 g/mol, XLogP of 4.94, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S)-8-[(3,4-dichlorophenyl)methyl]-7-hydroxy-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione is sourced from PubChem (CID 155550764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).