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

C28H45N3O5 — CID 155524560

IUPAC(3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-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(O)cc2)NC(=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C28H45N3O5/c1-20(2)27-28(36)29-17-11-9-7-5-3-4-6-8-10-12-25(34)30-23(24(33)19-26(35)31-27)18-21-13-15-22(32)16-14-21/h13-16,20,23-24,27,32-33H,3-12,17-19H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t23-,24-,27-/m0/s1
InChIKeyGPIQLEFFPFORMQ-DPZBCOQUSA-N
MW503.68 g/mol
LogP3.34
Rot. Bonds3

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

(3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione (PubChem CID 155524560) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is (3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione.

Molecular Properties

Compound Name(3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
PubChem CID155524560
Molecular FormulaC28H45N3O5
Molecular Weight503.68 g/mol
Exact Mass503.34
IUPAC Name(3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-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(O)cc2)NC(=O)CCCCCCCCCCCNC1=O
InChIInChI=1S/C28H45N3O5/c1-20(2)27-28(36)29-17-11-9-7-5-3-4-6-8-10-12-25(34)30-23(24(33)19-26(35)31-27)18-21-13-15-22(32)16-14-21/h13-16,20,23-24,27,32-33H,3-12,17-19H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t23-,24-,27-/m0/s1
InChIKeyGPIQLEFFPFORMQ-DPZBCOQUSA-N
XLogP3.34
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The IUPAC name of (3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione (CID 155524560) is (3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione.
What is the SMILES notation for (3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The canonical SMILES for (3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-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(O)cc2)NC(=O)CCCCCCCCCCCNC1=O.
What is the InChIKey of (3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
The InChIKey is GPIQLEFFPFORMQ-DPZBCOQUSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-20(2)27-28(36)29-17-11-9-7-5-3-4-6-8-10-12-25(34)30-23(24(33)19-26(35)31-27)18-21-13-15-22(32)16-14-21/h13-16,20,23-24,27,32-33H,3-12,17-19H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t23-,24-,27-/m0/s1.
What are the key properties of (3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione?
(3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione has a molecular weight of 503.68 g/mol, XLogP of 3.34, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S)-7-hydroxy-8-[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione is sourced from PubChem (CID 155524560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).