3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid

C34H35N3O7S — CID 23824785

IUPAC3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N(CCC(=O)O)Cc2cccc(-c3ccc(N4CCOCC4)c(NC(=O)c4cccs4)c3)c2)cc1OC
InChIInChI=1S/C34H35N3O7S/c1-42-29-11-9-26(21-30(29)43-2)34(41)37(13-12-32(38)39)22-23-5-3-6-24(19-23)25-8-10-28(36-14-16-44-17-15-36)27(20-25)35-33(40)31-7-4-18-45-31/h3-11,18-21H,12-17,22H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyNBLAZWAAWOHNHA-UHFFFAOYSA-N
MW629.74 g/mol
LogP5.64
Rot. Bonds12

About 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid

3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid (PubChem CID 23824785) has the molecular formula C34H35N3O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
PubChem CID23824785
Molecular FormulaC34H35N3O7S
Molecular Weight629.74 g/mol
Exact Mass629.22
IUPAC Name3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N(CCC(=O)O)Cc2cccc(-c3ccc(N4CCOCC4)c(NC(=O)c4cccs4)c3)c2)cc1OC
InChIInChI=1S/C34H35N3O7S/c1-42-29-11-9-26(21-30(29)43-2)34(41)37(13-12-32(38)39)22-23-5-3-6-24(19-23)25-8-10-28(36-14-16-44-17-15-36)27(20-25)35-33(40)31-7-4-18-45-31/h3-11,18-21H,12-17,22H2,1-2H3,(H,35,40)(H,38,39)
InChIKeyNBLAZWAAWOHNHA-UHFFFAOYSA-N
XLogP5.64
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23993732
3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23857058
N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide
CID 23828203
methyl N-[5-[3-[[(4-aminocyclohexyl)-(thiophene-2-carbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]carbamate
CID 23826029
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23821900
N-[5-(4-methoxyphthalazin-1-yl)-2-morpholin-4-ylphenyl]thiophene-2-carboxamide
CID 2946303
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23932488
3,4-dimethoxy-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 4521937
3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23851125
N-(3-aminopropyl)-N-[[3-[3-(1,3-benzodioxole-5-carbonylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]morpholine-4-carboxamide
CID 23938543
N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide
CID 23905734

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid (CID 23824785) is 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid is COc1ccc(C(=O)N(CCC(=O)O)Cc2cccc(-c3ccc(N4CCOCC4)c(NC(=O)c4cccs4)c3)c2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
The InChIKey is NBLAZWAAWOHNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O7S/c1-42-29-11-9-26(21-30(29)43-2)34(41)37(13-12-32(38)39)22-23-5-3-6-24(19-23)25-8-10-28(36-14-16-44-17-15-36)27(20-25)35-33(40)31-7-4-18-45-31/h3-11,18-21H,12-17,22H2,1-2H3,(H,35,40)(H,38,39).
What are the key properties of 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid?
3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid has a molecular weight of 629.74 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxybenzoyl)-[[3-[4-morpholin-4-yl-3-(thiophene-2-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 23824785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).