(3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C28H40N4O6 — CID 44563451

IUPAC(3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@H]1NC(=O)[C@H](CCCCCC(=O)[C@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H40N4O6/c1-3-20-25(35)31-22(17-19-11-6-4-7-12-19)28(38)32-16-10-14-23(32)27(37)30-21(26(36)29-20)13-8-5-9-15-24(34)18(2)33/h4,6-7,11-12,18,20-23,33H,3,5,8-10,13-17H2,1-2H3,(H,29,36)(H,30,37)(H,31,35)/t18-,20-,21-,22-,23+/m0/s1
InChIKeyZQRGLKUISWQUNH-VPSDZCSPSA-N
MW528.65 g/mol
LogP1.00
Rot. Bonds10

About (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 44563451) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID44563451
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Name(3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@H]1NC(=O)[C@H](CCCCCC(=O)[C@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H40N4O6/c1-3-20-25(35)31-22(17-19-11-6-4-7-12-19)28(38)32-16-10-14-23(32)27(37)30-21(26(36)29-20)13-8-5-9-15-24(34)18(2)33/h4,6-7,11-12,18,20-23,33H,3,5,8-10,13-17H2,1-2H3,(H,29,36)(H,30,37)(H,31,35)/t18-,20-,21-,22-,23+/m0/s1
InChIKeyZQRGLKUISWQUNH-VPSDZCSPSA-N
XLogP1.00
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 44563451) is (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@@H]1NC(=O)[C@H](CCCCCC(=O)[C@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is ZQRGLKUISWQUNH-VPSDZCSPSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-3-20-25(35)31-22(17-19-11-6-4-7-12-19)28(38)32-16-10-14-23(32)27(37)30-21(26(36)29-20)13-8-5-9-15-24(34)18(2)33/h4,6-7,11-12,18,20-23,33H,3,5,8-10,13-17H2,1-2H3,(H,29,36)(H,30,37)(H,31,35)/t18-,20-,21-,22-,23+/m0/s1.
What are the key properties of (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 528.65 g/mol, XLogP of 1.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 44563451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).