(3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

C25H44N2O6 — CID 24853879

IUPAC(3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC[C@H](C)[C@H]1NC(=O)C(C)C(O)CC(C(C)CCCCC(C)O)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C25H44N2O6/c1-6-15(2)22-24(31)27-13-9-12-19(27)25(32)33-21(14-20(29)18(5)23(30)26-22)16(3)10-7-8-11-17(4)28/h15-22,28-29H,6-14H2,1-5H3,(H,26,30)/t15-,16?,17?,18?,19-,20?,21?,22+/m0/s1
InChIKeyQOCRZHBXYGQZJC-FZIUKITISA-N
MW468.64 g/mol
LogP2.40
Rot. Bonds8

About (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

(3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione (PubChem CID 24853879) has the molecular formula C25H44N2O6 and a molecular weight of 468.64 g/mol. Its IUPAC name is (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione.

Molecular Properties

Compound Name(3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
PubChem CID24853879
Molecular FormulaC25H44N2O6
Molecular Weight468.64 g/mol
Exact Mass468.32
IUPAC Name(3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC[C@H](C)[C@H]1NC(=O)C(C)C(O)CC(C(C)CCCCC(C)O)OC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C25H44N2O6/c1-6-15(2)22-24(31)27-13-9-12-19(27)25(32)33-21(14-20(29)18(5)23(30)26-22)16(3)10-7-8-11-17(4)28/h15-22,28-29H,6-14H2,1-5H3,(H,26,30)/t15-,16?,17?,18?,19-,20?,21?,22+/m0/s1
InChIKeyQOCRZHBXYGQZJC-FZIUKITISA-N
XLogP2.40
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The IUPAC name of (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione (CID 24853879) is (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione.
What is the SMILES notation for (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The canonical SMILES for (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione is CC[C@H](C)[C@H]1NC(=O)C(C)C(O)CC(C(C)CCCCC(C)O)OC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The InChIKey is QOCRZHBXYGQZJC-FZIUKITISA-N. The full InChI is InChI=1S/C25H44N2O6/c1-6-15(2)22-24(31)27-13-9-12-19(27)25(32)33-21(14-20(29)18(5)23(30)26-22)16(3)10-7-8-11-17(4)28/h15-22,28-29H,6-14H2,1-5H3,(H,26,30)/t15-,16?,17?,18?,19-,20?,21?,22+/m0/s1.
What are the key properties of (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
(3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione has a molecular weight of 468.64 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S)-3-[(2S)-butan-2-yl]-7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione is sourced from PubChem (CID 24853879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).