(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C30H41F3N4O6S — CID 73345596

About (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 73345596) has the molecular formula C30H41F3N4O6S and a molecular weight of 642.74 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 73345596
• Molecular Formula: C30H41F3N4O6S
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.27
• IUPAC Name: (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C30H41F3N4O6S/c1-4-18(2)25-29(42)37-14-7-9-23(37)28(41)34-21(8-5-6-15-44-17-24(38)30(31,32)33)26(39)35-22(27(40)36-25)16-19-10-12-20(43-3)13-11-19/h10-13,18,21-23,25H,4-9,14-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18-,21-,22+,23+,25-/m0/s1
• InChIKey: ZCQUKODSCJWNBV-GXCCDKSUSA-N
• XLogP: 2.78
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
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,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 73345596) is (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is ZCQUKODSCJWNBV-GXCCDKSUSA-N. The full InChI is InChI=1S/C30H41F3N4O6S/c1-4-18(2)25-29(42)37-14-7-9-23(37)28(41)34-21(8-5-6-15-44-17-24(38)30(31,32)33)26(39)35-22(27(40)36-25)16-19-10-12-20(43-3)13-11-19/h10-13,18,21-23,25H,4-9,14-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18-,21-,22+,23+,25-/m0/s1.

What are the key properties of (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 642.74 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R)-3-[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-[4-(3,3,3-trifluoro-2-oxopropyl)sulfanylbutyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 73345596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).