benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C36H52F3N7O9 — CID 127032622

IUPACbenzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H51N7O7.C2HF3O2/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25;3-2(4,5)1(6)7/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41);(H,6,7)/t26-,27-,28-,30-;/m0./s1
InChIKeyOTGYBIQMXQUAQG-QYXBEELJSA-N
MW783.85 g/mol
LogP2.29
Rot. Bonds20

About benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 127032622) has the molecular formula C36H52F3N7O9 and a molecular weight of 783.85 g/mol. Its IUPAC name is benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID127032622
Molecular FormulaC36H52F3N7O9
Molecular Weight783.85 g/mol
Exact Mass783.38
IUPAC Namebenzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H51N7O7.C2HF3O2/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25;3-2(4,5)1(6)7/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41);(H,6,7)/t26-,27-,28-,30-;/m0./s1
InChIKeyOTGYBIQMXQUAQG-QYXBEELJSA-N
XLogP2.29
TPSA256.79 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.85
LogP ≤ 52.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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(2R,3S,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)-L-leucine benzylamide
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 127032622) is benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is OTGYBIQMXQUAQG-QYXBEELJSA-N. The full InChI is InChI=1S/C34H51N7O7.C2HF3O2/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25;3-2(4,5)1(6)7/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41);(H,6,7)/t26-,27-,28-,30-;/m0./s1.
What are the key properties of benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 783.85 g/mol, XLogP of 2.29, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-(diaminomethylideneamino)oxy-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(2-phenylethylamino)heptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127032622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).