(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C29H35N5O6 — CID 68955621

IUPAC(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H35N5O6/c1-18-5-8-22(25(35)34-13-11-21(12-14-34)20-9-6-19(16-30)7-10-20)15-23(18)32-27(38)31-17-24(26(36)37)33-28(39)40-29(2,3)4/h5-10,15,21,24H,11-14,17H2,1-4H3,(H,33,39)(H,36,37)(H2,31,32,38)/t24-/m1/s1
InChIKeySNQRVOAEJBRIBJ-XMMPIXPASA-N
MW549.63 g/mol
LogP3.99
Rot. Bonds7

About (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 68955621) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID68955621
Molecular FormulaC29H35N5O6
Molecular Weight549.63 g/mol
Exact Mass549.26
IUPAC Name(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H35N5O6/c1-18-5-8-22(25(35)34-13-11-21(12-14-34)20-9-6-19(16-30)7-10-20)15-23(18)32-27(38)31-17-24(26(36)37)33-28(39)40-29(2,3)4/h5-10,15,21,24H,11-14,17H2,1-4H3,(H,33,39)(H,36,37)(H2,31,32,38)/t24-/m1/s1
InChIKeySNQRVOAEJBRIBJ-XMMPIXPASA-N
XLogP3.99
TPSA160.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-3-methylbutanamide
CID 91449961
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(1-propylpiperidin-4-yl)urea
CID 25129333
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(6-oxopiperidin-3-yl)urea
CID 76593362
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-4-methoxycyclohexane-1-carboxamide
CID 25107185
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-ethylphenyl]-3-(oxetan-3-yl)urea;1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(oxetan-3-yl)urea
CID 69168935
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-(2-hydroxyethylamino)pyridine-4-carboxamide
CID 69168018
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea
CID 143698584
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 68955621) is (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SNQRVOAEJBRIBJ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H35N5O6/c1-18-5-8-22(25(35)34-13-11-21(12-14-34)20-9-6-19(16-30)7-10-20)15-23(18)32-27(38)31-17-24(26(36)37)33-28(39)40-29(2,3)4/h5-10,15,21,24H,11-14,17H2,1-4H3,(H,33,39)(H,36,37)(H2,31,32,38)/t24-/m1/s1.
What are the key properties of (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 549.63 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 68955621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).