3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid

C34H33N3O4S — CID 23993732

IUPAC3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCc4ccccc4C3)c(NC(=O)c3cccs3)c2)c1)C(=O)C1CC1
InChIInChI=1S/C34H33N3O4S/c38-32(39)15-17-37(34(41)25-10-11-25)21-23-5-3-8-26(19-23)27-12-13-30(29(20-27)35-33(40)31-9-4-18-42-31)36-16-14-24-6-1-2-7-28(24)22-36/h1-9,12-13,18-20,25H,10-11,14-17,21-22H2,(H,35,40)(H,38,39)
InChIKeyOKBJRQYMWXEQMH-UHFFFAOYSA-N
MW579.72 g/mol
LogP6.44
Rot. Bonds10

About 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid

3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid (PubChem CID 23993732) has the molecular formula C34H33N3O4S and a molecular weight of 579.72 g/mol. Its IUPAC name is 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
PubChem CID23993732
Molecular FormulaC34H33N3O4S
Molecular Weight579.72 g/mol
Exact Mass579.22
IUPAC Name3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCc4ccccc4C3)c(NC(=O)c3cccs3)c2)c1)C(=O)C1CC1
InChIInChI=1S/C34H33N3O4S/c38-32(39)15-17-37(34(41)25-10-11-25)21-23-5-3-8-26(19-23)27-12-13-30(29(20-27)35-33(40)31-9-4-18-42-31)36-16-14-24-6-1-2-7-28(24)22-36/h1-9,12-13,18-20,25H,10-11,14-17,21-22H2,(H,35,40)(H,38,39)
InChIKeyOKBJRQYMWXEQMH-UHFFFAOYSA-N
XLogP6.44
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23853845
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23932488
3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23824785
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]thiophene-2-carboxamide
CID 33071780
3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23761663
3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23958752
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide
CID 23798980
N-[2-[[[3-(aminomethyl)phenyl]methyl-(cyclopropanecarbonyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23820529
3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23851125
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 42762428
N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
CID 23965841

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid (CID 23993732) is 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid is O=C(O)CCN(Cc1cccc(-c2ccc(N3CCc4ccccc4C3)c(NC(=O)c3cccs3)c2)c1)C(=O)C1CC1.
What is the InChIKey of 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The InChIKey is OKBJRQYMWXEQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4S/c38-32(39)15-17-37(34(41)25-10-11-25)21-23-5-3-8-26(19-23)27-12-13-30(29(20-27)35-33(40)31-9-4-18-42-31)36-16-14-24-6-1-2-7-28(24)22-36/h1-9,12-13,18-20,25H,10-11,14-17,21-22H2,(H,35,40)(H,38,39).
What are the key properties of 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid has a molecular weight of 579.72 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 23993732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).