3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid

C32H34F3N5O6S — CID 11997879

IUPAC3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)N3CCOCC3)CC2)c(NC(=O)c2cccc(C(F)(F)F)c2)c1)c1cccs1
InChIInChI=1S/C32H34F3N5O6S/c33-32(34,35)23-5-1-4-21(18-23)29(43)36-24-19-22(30(44)37-25(20-28(41)42)27-6-2-17-47-27)7-8-26(24)38-9-3-10-39(12-11-38)31(45)40-13-15-46-16-14-40/h1-2,4-8,17-19,25H,3,9-16,20H2,(H,36,43)(H,37,44)(H,41,42)
InChIKeyJTFCQBWQDWOLLJ-UHFFFAOYSA-N
MW673.71 g/mol
LogP4.93
Rot. Bonds8

About 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid

3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 11997879) has the molecular formula C32H34F3N5O6S and a molecular weight of 673.71 g/mol. Its IUPAC name is 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID11997879
Molecular FormulaC32H34F3N5O6S
Molecular Weight673.71 g/mol
Exact Mass673.22
IUPAC Name3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)N3CCOCC3)CC2)c(NC(=O)c2cccc(C(F)(F)F)c2)c1)c1cccs1
InChIInChI=1S/C32H34F3N5O6S/c33-32(34,35)23-5-1-4-21(18-23)29(43)36-24-19-22(30(44)37-25(20-28(41)42)27-6-2-17-47-27)7-8-26(24)38-9-3-10-39(12-11-38)31(45)40-13-15-46-16-14-40/h1-2,4-8,17-19,25H,3,9-16,20H2,(H,36,43)(H,37,44)(H,41,42)
InChIKeyJTFCQBWQDWOLLJ-UHFFFAOYSA-N
XLogP4.93
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.71
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[(4-fluorobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23738485
3-[[4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23964179
3-[[3-(cyclopropanecarbonylamino)-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 23771267
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092724
3-(dimethylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2326651
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 2433948
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
3-[[4-(4-methoxycarbonylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23881237
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23764901
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 1081261
N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 953308
3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 23991104

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid (CID 11997879) is 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCCN(C(=O)N3CCOCC3)CC2)c(NC(=O)c2cccc(C(F)(F)F)c2)c1)c1cccs1.
What is the InChIKey of 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is JTFCQBWQDWOLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O6S/c33-32(34,35)23-5-1-4-21(18-23)29(43)36-24-19-22(30(44)37-25(20-28(41)42)27-6-2-17-47-27)7-8-26(24)38-9-3-10-39(12-11-38)31(45)40-13-15-46-16-14-40/h1-2,4-8,17-19,25H,3,9-16,20H2,(H,36,43)(H,37,44)(H,41,42).
What are the key properties of 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid?
3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 673.71 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 11997879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).