2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid

C28H35N5O6 — CID 170169887

IUPAC2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
SMILESNCc1ccc(NC(=O)Nc2ccc(CC(=O)N3CCOCC3C(=O)N3CCC(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C28H35N5O6/c29-17-21-3-7-23(8-4-21)31-28(38)30-22-5-1-19(2-6-22)15-25(34)33-13-14-39-18-24(33)27(37)32-11-9-20(10-12-32)16-26(35)36/h1-8,20,24H,9-18,29H2,(H,35,36)(H2,30,31,38)
InChIKeyUVHMIXLYPVJUEO-UHFFFAOYSA-N
MW537.62 g/mol
LogP2.27
Rot. Bonds8

About 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid

2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 170169887) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
PubChem CID170169887
Molecular FormulaC28H35N5O6
Molecular Weight537.62 g/mol
Exact Mass537.26
IUPAC Name2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid
SMILESNCc1ccc(NC(=O)Nc2ccc(CC(=O)N3CCOCC3C(=O)N3CCC(CC(=O)O)CC3)cc2)cc1
InChIInChI=1S/C28H35N5O6/c29-17-21-3-7-23(8-4-21)31-28(38)30-22-5-1-19(2-6-22)15-25(34)33-13-14-39-18-24(33)27(37)32-11-9-20(10-12-32)16-26(35)36/h1-8,20,24H,9-18,29H2,(H,35,36)(H2,30,31,38)
InChIKeyUVHMIXLYPVJUEO-UHFFFAOYSA-N
XLogP2.27
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[1-[(3S)-4-[2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetate
CID 169232159
1-[2-[4-(aminomethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119423409
2-[1-(3-carbamoylmorpholine-4-carbonyl)piperidin-4-yl]acetic acid
CID 83098734
4-[2-(4-aminophenyl)acetyl]-N-methylmorpholine-3-carboxamide
CID 83107170
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
(3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid
CID 124517346
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376
1-[2-(4-aminopiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenylethanone
CID 119374745
2-[1-(3-carbamoylmorpholine-4-carbonyl)pyrrolidin-3-yl]acetic acid
CID 83095359
2-[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178784
2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid
CID 20737923
2-[1-[[4-[4-(aminomethyl)phenyl]phenyl]methyl]piperidin-4-yl]acetic acid
CID 54302774

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid (CID 170169887) is 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid is NCc1ccc(NC(=O)Nc2ccc(CC(=O)N3CCOCC3C(=O)N3CCC(CC(=O)O)CC3)cc2)cc1.
What is the InChIKey of 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is UVHMIXLYPVJUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c29-17-21-3-7-23(8-4-21)31-28(38)30-22-5-1-19(2-6-22)15-25(34)33-13-14-39-18-24(33)27(37)32-11-9-20(10-12-32)16-26(35)36/h1-8,20,24H,9-18,29H2,(H,35,36)(H2,30,31,38).
What are the key properties of 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 537.62 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[4-[[4-(aminomethyl)phenyl]carbamoylamino]phenyl]acetyl]morpholine-3-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 170169887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).