3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C25H33F3N4O6 — CID 118229754

IUPAC3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(C)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCCCOC(=O)[C@H](CCCN=C(N)N)NC(C)=O)=C2
InChIInChI=1S/C25H33F3N4O6/c1-4-16-11-14(2)12-17-13-18(21(25(26,27)28)38-20(16)17)22(34)36-9-6-10-37-23(35)19(32-15(3)33)7-5-8-31-24(29)30/h11-13,19,21H,4-10H2,1-3H3,(H,32,33)(H4,29,30,31)/t19-,21-/m0/s1
InChIKeyJEDLAJPZSVGHCY-FPOVZHCZSA-N
MW542.56 g/mol
LogP2.30
Rot. Bonds12

About 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate

3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118229754) has the molecular formula C25H33F3N4O6 and a molecular weight of 542.56 g/mol. Its IUPAC name is 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118229754
Molecular FormulaC25H33F3N4O6
Molecular Weight542.56 g/mol
Exact Mass542.24
IUPAC Name3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(C)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCCCOC(=O)[C@H](CCCN=C(N)N)NC(C)=O)=C2
InChIInChI=1S/C25H33F3N4O6/c1-4-16-11-14(2)12-17-13-18(21(25(26,27)28)38-20(16)17)22(34)36-9-6-10-37-23(35)19(32-15(3)33)7-5-8-31-24(29)30/h11-13,19,21H,4-10H2,1-3H3,(H,32,33)(H4,29,30,31)/t19-,21-/m0/s1
InChIKeyJEDLAJPZSVGHCY-FPOVZHCZSA-N
XLogP2.30
TPSA155.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118229754) is 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCc1cc(C)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCCCOC(=O)[C@H](CCCN=C(N)N)NC(C)=O)=C2.
What is the InChIKey of 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is JEDLAJPZSVGHCY-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H33F3N4O6/c1-4-16-11-14(2)12-17-13-18(21(25(26,27)28)38-20(16)17)22(34)36-9-6-10-37-23(35)19(32-15(3)33)7-5-8-31-24(29)30/h11-13,19,21H,4-10H2,1-3H3,(H,32,33)(H4,29,30,31)/t19-,21-/m0/s1.
What are the key properties of 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 542.56 g/mol, XLogP of 2.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118229754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).