(3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid

C28H34F3N5O8 — CID 159966503

IUPAC(3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)CN2CCOCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O6.C2HF3O2/c1-18-4-2-3-5-22(18)30-26(36)29-20-8-6-19(7-9-20)27-23(32)10-11-24(33)28-21(16-25(34)35)17-31-12-14-37-15-13-31;3-2(4,5)1(6)7/h2-9,21H,10-17H2,1H3,(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36);(H,6,7)/t21-;/m0./s1
InChIKeyGOQCQPAVCFNBBO-BOXHHOBZSA-N
MW625.60 g/mol
LogP3.28
Rot. Bonds11

About (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 159966503) has the molecular formula C28H34F3N5O8 and a molecular weight of 625.60 g/mol. Its IUPAC name is (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID159966503
Molecular FormulaC28H34F3N5O8
Molecular Weight625.60 g/mol
Exact Mass625.24
IUPAC Name(3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)CN2CCOCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O6.C2HF3O2/c1-18-4-2-3-5-22(18)30-26(36)29-20-8-6-19(7-9-20)27-23(32)10-11-24(33)28-21(16-25(34)35)17-31-12-14-37-15-13-31;3-2(4,5)1(6)7/h2-9,21H,10-17H2,1H3,(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36);(H,6,7)/t21-;/m0./s1
InChIKeyGOQCQPAVCFNBBO-BOXHHOBZSA-N
XLogP3.28
TPSA186.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.60
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
3-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]-3-[(2-morpholin-4-ylacetyl)amino]propanoic acid
CID 18404524
N-(2-methylphenyl)-2-morpholin-4-ylacetamide
CID 744983
N-(2-methylphenyl)-2-morpholin-4-ylacetamide;oxalic acid
CID 175654128
1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
CID 130471114
3-methyl-N-(1-morpholin-4-yl-3-phenylpropan-2-yl)butanamide
CID 56787230
3-methyl-N-[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]butanamide
CID 95621532
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-2-(phenylcarbamoylamino)propanamide
CID 55504284
1-(5-chloro-2-methylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149169
2-(2-methylphenyl)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]acetamide
CID 51327232
1-(2-chlorophenyl)-3-(1-hydroxy-3-morpholin-4-ylpropan-2-yl)urea
CID 126841019
4-amino-N-(1-morpholin-4-yl-3-phenylpropan-2-yl)pentanamide;dihydrochloride
CID 120565520

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid (CID 159966503) is (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1NC(=O)Nc1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)CN2CCOCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GOQCQPAVCFNBBO-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H33N5O6.C2HF3O2/c1-18-4-2-3-5-22(18)30-26(36)29-20-8-6-19(7-9-20)27-23(32)10-11-24(33)28-21(16-25(34)35)17-31-12-14-37-15-13-31;3-2(4,5)1(6)7/h2-9,21H,10-17H2,1H3,(H,27,32)(H,28,33)(H,34,35)(H2,29,30,36);(H,6,7)/t21-;/m0./s1.
What are the key properties of (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid?
(3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 625.60 g/mol, XLogP of 3.28, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159966503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).