2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid

C23H30F3N5O6 — CID 139570143

IUPAC2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NCCNC(=O)O)cc2N=C(N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N5O4.C2HF3O2/c1-3-9-26(10-4-2)20(28)16-11-14-5-6-15(12-17(14)25-18(22)13-16)19(27)23-7-8-24-21(29)30;3-2(4,5)1(6)7/h5-6,11-12,24H,3-4,7-10,13H2,1-2H3,(H2,22,25)(H,23,27)(H,29,30);(H,6,7)
InChIKeyZXKTXHGEMORYDX-UHFFFAOYSA-N
MW529.52 g/mol
LogP2.74
Rot. Bonds9

About 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid

2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 139570143) has the molecular formula C23H30F3N5O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid
PubChem CID139570143
Molecular FormulaC23H30F3N5O6
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Name2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NCCNC(=O)O)cc2N=C(N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N5O4.C2HF3O2/c1-3-9-26(10-4-2)20(28)16-11-14-5-6-15(12-17(14)25-18(22)13-16)19(27)23-7-8-24-21(29)30;3-2(4,5)1(6)7/h5-6,11-12,24H,3-4,7-10,13H2,1-2H3,(H2,22,25)(H,23,27)(H,29,30);(H,6,7)
InChIKeyZXKTXHGEMORYDX-UHFFFAOYSA-N
XLogP2.74
TPSA174.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
2-amino-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
(3R,4S)-4-[4-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 139570141
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid
CID 174186549
2-amino-4-N,4-N-dipropyl-8-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-1-benzazepine-4,8-dicarboxamide;2,2,2-trifluoroacetaldehyde
CID 160867583
2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510334
2-amino-8-N-(2,3-dihydro-1H-inden-1-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;ethane
CID 142430778
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid (CID 139570143) is 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)NCCNC(=O)O)cc2N=C(N)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZXKTXHGEMORYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4.C2HF3O2/c1-3-9-26(10-4-2)20(28)16-11-14-5-6-15(12-17(14)25-18(22)13-16)19(27)23-7-8-24-21(29)30;3-2(4,5)1(6)7/h5-6,11-12,24H,3-4,7-10,13H2,1-2H3,(H2,22,25)(H,23,27)(H,29,30);(H,6,7).
What are the key properties of 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid?
2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 529.52 g/mol, XLogP of 2.74, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139570143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).