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

C34H45N5O6 — CID 58726056

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

(3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726056) has the molecular formula C34H45N5O6 and a molecular weight of 619.76 g/mol. Its IUPAC name is (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726056
• Molecular Formula: C34H45N5O6
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.34
• IUPAC Name: (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccncc3)cc2)NC1=O
• InChI: InChI=1S/C34H45N5O6/c1-4-34(3)33(45)37-27(21-23-12-14-24(15-13-23)25-16-18-35-19-17-25)32(44)39-20-8-10-28(39)31(43)36-26(30(42)38-34)9-6-5-7-11-29(41)22(2)40/h12-19,22,26-28,40H,4-11,20-21H2,1-3H3,(H,36,43)(H,37,45)(H,38,42)/t22-,26+,27+,28-,34+/m1/s1
• InChIKey: IGKLTPXGZSNLQZ-IQCCRWRYSA-N
• XLogP: 2.45
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726056) is (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccncc3)cc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is IGKLTPXGZSNLQZ-IQCCRWRYSA-N. The full InChI is InChI=1S/C34H45N5O6/c1-4-34(3)33(45)37-27(21-23-12-14-24(15-13-23)25-16-18-35-19-17-25)32(44)39-20-8-10-28(39)31(43)36-26(30(42)38-34)9-6-5-7-11-29(41)22(2)40/h12-19,22,26-28,40H,4-11,20-21H2,1-3H3,(H,36,43)(H,37,45)(H,38,42)/t22-,26+,27+,28-,34+/m1/s1.

What are the key properties of (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 619.76 g/mol, XLogP of 2.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-3-[(4-pyridin-4-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).