(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid

C36H41N5O4 — CID 139570148

IUPAC(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc([C@H]4CN(Cc5ccccc5)C[C@@H]4C(=O)O)c3)cc2N=C(N)C1
InChIInChI=1S/C36H41N5O4/c1-3-15-41(16-4-2)35(43)28-17-26-13-14-27(19-32(26)39-33(37)20-28)34(42)38-29-12-8-11-25(18-29)30-22-40(23-31(30)36(44)45)21-24-9-6-5-7-10-24/h5-14,17-19,30-31H,3-4,15-16,20-23H2,1-2H3,(H2,37,39)(H,38,42)(H,44,45)/t30-,31+/m1/s1
InChIKeyRDWVUIOOKYCQHQ-JSOSNVBQSA-N
MW607.75 g/mol
LogP5.66
Rot. Bonds11

About (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid

(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid (PubChem CID 139570148) has the molecular formula C36H41N5O4 and a molecular weight of 607.75 g/mol. Its IUPAC name is (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid
PubChem CID139570148
Molecular FormulaC36H41N5O4
Molecular Weight607.75 g/mol
Exact Mass607.32
IUPAC Name(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc([C@H]4CN(Cc5ccccc5)C[C@@H]4C(=O)O)c3)cc2N=C(N)C1
InChIInChI=1S/C36H41N5O4/c1-3-15-41(16-4-2)35(43)28-17-26-13-14-27(19-32(26)39-33(37)20-28)34(42)38-29-12-8-11-25(18-29)30-22-40(23-31(30)36(44)45)21-24-9-6-5-7-10-24/h5-14,17-19,30-31H,3-4,15-16,20-23H2,1-2H3,(H2,37,39)(H,38,42)(H,44,45)/t30-,31+/m1/s1
InChIKeyRDWVUIOOKYCQHQ-JSOSNVBQSA-N
XLogP5.66
TPSA128.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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-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
2-amino-8-N-[3-(formamidomethyl)phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 142430736
benzyl N-[4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-2-oxobutyl]carbamate
CID 159457447
2-amino-4-N-(3-hydroxypropyl)-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510334
[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]methylcarbamic acid
CID 135322419
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-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid (CID 139570148) is (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc([C@H]4CN(Cc5ccccc5)C[C@@H]4C(=O)O)c3)cc2N=C(N)C1.
What is the InChIKey of (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid?
The InChIKey is RDWVUIOOKYCQHQ-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-3-15-41(16-4-2)35(43)28-17-26-13-14-27(19-32(26)39-33(37)20-28)34(42)38-29-12-8-11-25(18-29)30-22-40(23-31(30)36(44)45)21-24-9-6-5-7-10-24/h5-14,17-19,30-31H,3-4,15-16,20-23H2,1-2H3,(H2,37,39)(H,38,42)(H,44,45)/t30-,31+/m1/s1.
What are the key properties of (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid?
(3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid has a molecular weight of 607.75 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]phenyl]-1-benzylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139570148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).