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

C29H41FN4O6 — CID 10128926

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

(3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 10128926) has the molecular formula C29H41FN4O6 and a molecular weight of 560.67 g/mol. Its IUPAC name is (3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 10128926
• Molecular Formula: C29H41FN4O6
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.30
• IUPAC Name: (3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-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)C2CCCN2C(=O)[C@@H](Cc2ccccc2F)NC1=O
• InChI: InChI=1S/C29H41FN4O6/c1-4-29(3)28(40)32-22(17-19-11-8-9-12-20(19)30)27(39)34-16-10-14-23(34)26(38)31-21(25(37)33-29)13-6-5-7-15-24(36)18(2)35/h8-9,11-12,18,21-23,35H,4-7,10,13-17H2,1-3H3,(H,31,38)(H,32,40)(H,33,37)/t18-,21+,22-,23?,29+/m1/s1
• InChIKey: MKESNCRQEHKYPS-HOHLYJJJSA-N
• XLogP: 1.53
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 10128926) is (3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-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)C2CCCN2C(=O)[C@@H](Cc2ccccc2F)NC1=O.

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

The InChIKey is MKESNCRQEHKYPS-HOHLYJJJSA-N. The full InChI is InChI=1S/C29H41FN4O6/c1-4-29(3)28(40)32-22(17-19-11-8-9-12-20(19)30)27(39)34-16-10-14-23(34)26(38)31-21(25(37)33-29)13-6-5-7-15-24(36)18(2)35/h8-9,11-12,18,21-23,35H,4-7,10,13-17H2,1-3H3,(H,31,38)(H,32,40)(H,33,37)/t18-,21+,22-,23?,29+/m1/s1.

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

(3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 560.67 g/mol, XLogP of 1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S)-6-ethyl-3-[(2-fluorophenyl)methyl]-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 10128926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).