[(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate

C32H43F3N4O7 — CID 71588587

IUPAC[(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate
SMILESCC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](C)OC(=O)C(F)(F)F)NC(=O)[C@H]2C[C@H](C)CN2C(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C32H43F3N4O7/c1-5-31(4)29(44)37-23(17-21-12-8-6-9-13-21)28(43)39-18-19(2)16-24(39)27(42)36-22(26(41)38-31)14-10-7-11-15-25(40)20(3)46-30(45)32(33,34)35/h6,8-9,12-13,19-20,22-24H,5,7,10-11,14-18H2,1-4H3,(H,36,42)(H,37,44)(H,38,41)/t19-,20-,22-,23?,24+,31-/m0/s1
InChIKeyMSZXQLWWOPOALQ-HUZXQFJGSA-N
MW652.71 g/mol
LogP2.75
Rot. Bonds11

About [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate

[(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 71588587) has the molecular formula C32H43F3N4O7 and a molecular weight of 652.71 g/mol. Its IUPAC name is [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate
PubChem CID71588587
Molecular FormulaC32H43F3N4O7
Molecular Weight652.71 g/mol
Exact Mass652.31
IUPAC Name[(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate
SMILESCC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](C)OC(=O)C(F)(F)F)NC(=O)[C@H]2C[C@H](C)CN2C(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C32H43F3N4O7/c1-5-31(4)29(44)37-23(17-21-12-8-6-9-13-21)28(43)39-18-19(2)16-24(39)27(42)36-22(26(41)38-31)14-10-7-11-15-25(40)20(3)46-30(45)32(33,34)35/h6,8-9,12-13,19-20,22-24H,5,7,10-11,14-18H2,1-4H3,(H,36,42)(H,37,44)(H,38,41)/t19-,20-,22-,23?,24+,31-/m0/s1
InChIKeyMSZXQLWWOPOALQ-HUZXQFJGSA-N
XLogP2.75
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.71
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

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CID 155512972

Frequently Asked Questions

What is the IUPAC name of [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate (CID 71588587) is [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate is CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](C)OC(=O)C(F)(F)F)NC(=O)[C@H]2C[C@H](C)CN2C(=O)C(Cc2ccccc2)NC1=O.
What is the InChIKey of [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is MSZXQLWWOPOALQ-HUZXQFJGSA-N. The full InChI is InChI=1S/C32H43F3N4O7/c1-5-31(4)29(44)37-23(17-21-12-8-6-9-13-21)28(43)39-18-19(2)16-24(39)27(42)36-22(26(41)38-31)14-10-7-11-15-25(40)20(3)46-30(45)32(33,34)35/h6,8-9,12-13,19-20,22-24H,5,7,10-11,14-18H2,1-4H3,(H,36,42)(H,37,44)(H,38,41)/t19-,20-,22-,23?,24+,31-/m0/s1.
What are the key properties of [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate?
[(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 652.71 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-[(6S,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-3-oxooctan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 71588587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).