[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C24H30ClF3N4O6 — CID 118222446

IUPAC[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C24H30ClF3N4O6/c1-12(33)32-17(6-5-7-31-22(29)30)21(35)37-11-36-20(34)14-8-13-9-16(25)15(23(2,3)4)10-18(13)38-19(14)24(26,27)28/h8-10,17,19H,5-7,11H2,1-4H3,(H,32,33)(H4,29,30,31)/t17-,19-/m0/s1
InChIKeyAKZSEEVGWLKXFW-HKUYNNGSSA-N
MW562.97 g/mol
LogP2.95
Rot. Bonds9

About [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118222446) has the molecular formula C24H30ClF3N4O6 and a molecular weight of 562.97 g/mol. Its IUPAC name is [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118222446
Molecular FormulaC24H30ClF3N4O6
Molecular Weight562.97 g/mol
Exact Mass562.18
IUPAC Name[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F
InChIInChI=1S/C24H30ClF3N4O6/c1-12(33)32-17(6-5-7-31-22(29)30)21(35)37-11-36-20(34)14-8-13-9-16(25)15(23(2,3)4)10-18(13)38-19(14)24(26,27)28/h8-10,17,19H,5-7,11H2,1-4H3,(H,32,33)(H4,29,30,31)/t17-,19-/m0/s1
InChIKeyAKZSEEVGWLKXFW-HKUYNNGSSA-N
XLogP2.95
TPSA155.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.97
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 118222374
3-(hydroxyamino)oxybutoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889593
2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155200378
2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182135
3-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxypropyl (2S)-8-ethyl-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118229754
[2-[acetyl(2-nitrooxyethyl)amino]acetyl]oxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699895
2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
CID 144889694
[[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-[2-carboxyethyl(methyl)amino]-oxoazanium
CID 144889848
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-methylamino]-oxidoazanium
CID 144889818
1,3-dinitrooxypropan-2-yl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699603
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
CID 172959923
1-(3-nitrooxybutoxycarbonyloxy)ethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182140

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118222446) is [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCOC(=O)C1=Cc2cc(Cl)c(C(C)(C)C)cc2O[C@@H]1C(F)(F)F.
What is the InChIKey of [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is AKZSEEVGWLKXFW-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H30ClF3N4O6/c1-12(33)32-17(6-5-7-31-22(29)30)21(35)37-11-36-20(34)14-8-13-9-16(25)15(23(2,3)4)10-18(13)38-19(14)24(26,27)28/h8-10,17,19H,5-7,11H2,1-4H3,(H,32,33)(H4,29,30,31)/t17-,19-/m0/s1.
What are the key properties of [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 562.97 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]oxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118222446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).