2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid

C39H49F3N4O9 — CID 71506379

IUPAC2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2=CC(NC(=O)C(CC(C)C)NC(=O)C(O)C(N)Cc3ccccc3)CCc3c2cc(OC)c(OC)c3OC)cc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C37H48N4O7.C2HF3O2/c1-21(2)16-30(41-37(44)33(42)29(39)17-22-10-8-7-9-11-22)36(43)40-24-13-14-25-27(20-32(46-4)35(48-6)34(25)47-5)26(19-24)23-12-15-31(45-3)28(38)18-23;3-2(4,5)1(6)7/h7-12,15,18-21,24,29-30,33,42H,13-14,16-17,38-39H2,1-6H3,(H,40,43)(H,41,44);(H,6,7)
InChIKeyMZZCBVSKNFLLKY-UHFFFAOYSA-N
MW774.83 g/mol
LogP4.26
Rot. Bonds14

About 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid

2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 71506379) has the molecular formula C39H49F3N4O9 and a molecular weight of 774.83 g/mol. Its IUPAC name is 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID71506379
Molecular FormulaC39H49F3N4O9
Molecular Weight774.83 g/mol
Exact Mass774.35
IUPAC Name2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2=CC(NC(=O)C(CC(C)C)NC(=O)C(O)C(N)Cc3ccccc3)CCc3c2cc(OC)c(OC)c3OC)cc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C37H48N4O7.C2HF3O2/c1-21(2)16-30(41-37(44)33(42)29(39)17-22-10-8-7-9-11-22)36(43)40-24-13-14-25-27(20-32(46-4)35(48-6)34(25)47-5)26(19-24)23-12-15-31(45-3)28(38)18-23;3-2(4,5)1(6)7/h7-12,15,18-21,24,29-30,33,42H,13-14,16-17,38-39H2,1-6H3,(H,40,43)(H,41,44);(H,6,7)
InChIKeyMZZCBVSKNFLLKY-UHFFFAOYSA-N
XLogP4.26
TPSA204.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.83
LogP ≤ 54.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl N-[5-(3-amino-4-hydroxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]carbamate
CID 144536162
[3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride
CID 159128650
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 166849189
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-methylpentanamide
CID 13055249
benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 67825117
4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate
CID 162086061
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
CID 12819558
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
CID 155326285

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 71506379) is 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid is COc1ccc(C2=CC(NC(=O)C(CC(C)C)NC(=O)C(O)C(N)Cc3ccccc3)CCc3c2cc(OC)c(OC)c3OC)cc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MZZCBVSKNFLLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O7.C2HF3O2/c1-21(2)16-30(41-37(44)33(42)29(39)17-22-10-8-7-9-11-22)36(43)40-24-13-14-25-27(20-32(46-4)35(48-6)34(25)47-5)26(19-24)23-12-15-31(45-3)28(38)18-23;3-2(4,5)1(6)7/h7-12,15,18-21,24,29-30,33,42H,13-14,16-17,38-39H2,1-6H3,(H,40,43)(H,41,44);(H,6,7).
What are the key properties of 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 774.83 g/mol, XLogP of 4.26, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71506379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).