(2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid

C35H38F3N5O5 — CID 25188775

IUPAC(2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37N5O3.C2HF3O2/c34-18-10-9-17-30(32(40)35-21-24-13-5-2-6-14-24)38-22-29-26(25-15-7-8-16-27(25)36-29)20-28(33(38)41)37-31(39)19-23-11-3-1-4-12-23;3-2(4,5)1(6)7/h1-8,11-16,28,30,36H,9-10,17-22,34H2,(H,35,40)(H,37,39);(H,6,7)/t28-,30-;/m1./s1
InChIKeyAUTAZSRNKRMUDE-XDSAXFAGSA-N
MW665.71 g/mol
LogP4.23
Rot. Bonds11

About (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid

(2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 25188775) has the molecular formula C35H38F3N5O5 and a molecular weight of 665.71 g/mol. Its IUPAC name is (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid
PubChem CID25188775
Molecular FormulaC35H38F3N5O5
Molecular Weight665.71 g/mol
Exact Mass665.28
IUPAC Name(2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid
SMILESNCCCC[C@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C33H37N5O3.C2HF3O2/c34-18-10-9-17-30(32(40)35-21-24-13-5-2-6-14-24)38-22-29-26(25-15-7-8-16-27(25)36-29)20-28(33(38)41)37-31(39)19-23-11-3-1-4-12-23;3-2(4,5)1(6)7/h1-8,11-16,28,30,36H,9-10,17-22,34H2,(H,35,40)(H,37,39);(H,6,7)/t28-,30-;/m1./s1
InChIKeyAUTAZSRNKRMUDE-XDSAXFAGSA-N
XLogP4.23
TPSA157.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.71
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid (CID 25188775) is (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid is NCCCC[C@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AUTAZSRNKRMUDE-XDSAXFAGSA-N. The full InChI is InChI=1S/C33H37N5O3.C2HF3O2/c34-18-10-9-17-30(32(40)35-21-24-13-5-2-6-14-24)38-22-29-26(25-15-7-8-16-27(25)36-29)20-28(33(38)41)37-31(39)19-23-11-3-1-4-12-23;3-2(4,5)1(6)7/h1-8,11-16,28,30,36H,9-10,17-22,34H2,(H,35,40)(H,37,39);(H,6,7)/t28-,30-;/m1./s1.
What are the key properties of (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid?
(2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.71 g/mol, XLogP of 4.23, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-benzyl-2-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25188775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).