[2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate

C27H42F3N3O5 — CID 22874080

IUPAC[2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OC(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C27H42F3N3O5/c1-6-7-12-32-25(36)20(17(4)5)14-22(34)21(31)13-18(16(2)3)15-33-24(35)19-10-8-9-11-23(19)38-26(37)27(28,29)30/h8-11,16-18,20-22,34H,6-7,12-15,31H2,1-5H3,(H,32,36)(H,33,35)/t18-,20+,21+,22+/m1/s1
InChIKeyLCKRZQRUCLPGHB-GBAJDQEWSA-N
MW545.64 g/mol
LogP3.81
Rot. Bonds15

About [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate

[2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 22874080) has the molecular formula C27H42F3N3O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID22874080
Molecular FormulaC27H42F3N3O5
Molecular Weight545.64 g/mol
Exact Mass545.31
IUPAC Name[2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OC(=O)C(F)(F)F)C(C)C)C(C)C
InChIInChI=1S/C27H42F3N3O5/c1-6-7-12-32-25(36)20(17(4)5)14-22(34)21(31)13-18(16(2)3)15-33-24(35)19-10-8-9-11-23(19)38-26(37)27(28,29)30/h8-11,16-18,20-22,34H,6-7,12-15,31H2,1-5H3,(H,32,36)(H,33,35)/t18-,20+,21+,22+/m1/s1
InChIKeyLCKRZQRUCLPGHB-GBAJDQEWSA-N
XLogP3.81
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate (CID 22874080) is [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate is CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OC(=O)C(F)(F)F)C(C)C)C(C)C.
What is the InChIKey of [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is LCKRZQRUCLPGHB-GBAJDQEWSA-N. The full InChI is InChI=1S/C27H42F3N3O5/c1-6-7-12-32-25(36)20(17(4)5)14-22(34)21(31)13-18(16(2)3)15-33-24(35)19-10-8-9-11-23(19)38-26(37)27(28,29)30/h8-11,16-18,20-22,34H,6-7,12-15,31H2,1-5H3,(H,32,36)(H,33,35)/t18-,20+,21+,22+/m1/s1.
What are the key properties of [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate?
[2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 545.64 g/mol, XLogP of 3.81, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 22874080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).