(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

C38H42F3N5O6 — CID 139570141

IUPAC(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
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4C(=O)O)cc3)cc2N=C(N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N5O4.C2HF3O2/c1-3-16-41(17-4-2)35(43)28-18-26-10-11-27(19-32(26)39-33(37)20-28)34(42)38-29-14-12-25(13-15-29)30-22-40(23-31(30)36(44)45)21-24-8-6-5-7-9-24;3-2(4,5)1(6)7/h5-15,18-19,30-31H,3-4,16-17,20-23H2,1-2H3,(H2,37,39)(H,38,42)(H,44,45);(H,6,7)/t30-,31+;/m1./s1
InChIKeyIAUPPPCUWQROOQ-MFABWLECSA-N
MW721.78 g/mol
LogP6.30
Rot. Bonds11

About (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

(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 (PubChem CID 139570141) has the molecular formula C38H42F3N5O6 and a molecular weight of 721.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139570141
Molecular FormulaC38H42F3N5O6
Molecular Weight721.78 g/mol
Exact Mass721.31
IUPAC Name(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
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4C(=O)O)cc3)cc2N=C(N)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H41N5O4.C2HF3O2/c1-3-16-41(17-4-2)35(43)28-18-26-10-11-27(19-32(26)39-33(37)20-28)34(42)38-29-14-12-25(13-15-29)30-22-40(23-31(30)36(44)45)21-24-8-6-5-7-9-24;3-2(4,5)1(6)7/h5-15,18-19,30-31H,3-4,16-17,20-23H2,1-2H3,(H2,37,39)(H,38,42)(H,44,45);(H,6,7)/t30-,31+;/m1./s1
InChIKeyIAUPPPCUWQROOQ-MFABWLECSA-N
XLogP6.30
TPSA165.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.78
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid
CID 139570148
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
2-amino-8-N-[3-(4-aminobutyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122523748
8-N-[4-(4-acetylpiperidin-1-yl)phenyl]-2-amino-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492217
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
2-amino-8-N-[5-[[[(2R)-2-amino-3-phenylpropanoyl]amino]methyl]-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 138492310
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-8-N-(5-methyl-3-pyridinyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510256
2-amino-8-[4-(3-hydroxy-4-phenylpyrrolidine-1-carbonyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531171
benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
CID 159457447

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc([C@H]4CN(Cc5ccccc5)C[C@@H]4C(=O)O)cc3)cc2N=C(N)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is IAUPPPCUWQROOQ-MFABWLECSA-N. The full InChI is InChI=1S/C36H41N5O4.C2HF3O2/c1-3-16-41(17-4-2)35(43)28-18-26-10-11-27(19-32(26)39-33(37)20-28)34(42)38-29-14-12-25(13-15-29)30-22-40(23-31(30)36(44)45)21-24-8-6-5-7-9-24;3-2(4,5)1(6)7/h5-15,18-19,30-31H,3-4,16-17,20-23H2,1-2H3,(H2,37,39)(H,38,42)(H,44,45);(H,6,7)/t30-,31+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 721.78 g/mol, XLogP of 6.30, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139570141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).