(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid

C31H47N3O7 — CID 70110003

IUPAC(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid
SMILESCOc1ccccc1CC[C@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O
InChIInChI=1S/C31H47N3O7/c1-31(2,3)41-30(39)33-18-15-22(16-19-33)11-14-27(35)34-17-7-9-25(21-34)28(36)32-20-24(29(37)38)13-12-23-8-5-6-10-26(23)40-4/h5-6,8,10,22,24-25H,7,9,11-21H2,1-4H3,(H,32,36)(H,37,38)/t24-,25-/m1/s1
InChIKeyRGATZYKCQYRGBT-JWQCQUIFSA-N
MW573.73 g/mol
LogP4.11
Rot. Bonds11

About (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid

(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid (PubChem CID 70110003) has the molecular formula C31H47N3O7 and a molecular weight of 573.73 g/mol. Its IUPAC name is (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid
PubChem CID70110003
Molecular FormulaC31H47N3O7
Molecular Weight573.73 g/mol
Exact Mass573.34
IUPAC Name(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid
SMILESCOc1ccccc1CC[C@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O
InChIInChI=1S/C31H47N3O7/c1-31(2,3)41-30(39)33-18-15-22(16-19-33)11-14-27(35)34-17-7-9-25(21-34)28(36)32-20-24(29(37)38)13-12-23-8-5-6-10-26(23)40-4/h5-6,8,10,22,24-25H,7,9,11-21H2,1-4H3,(H,32,36)(H,37,38)/t24-,25-/m1/s1
InChIKeyRGATZYKCQYRGBT-JWQCQUIFSA-N
XLogP4.11
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.73
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid with MolForge

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Related Compounds

tert-butyl 4-[3-[(3R)-3-[[(2R)-2-methoxycarbonyl-4-[3-(trifluoromethyl)phenyl]butyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70111145
(2R)-4-(4-methoxyphenyl)-2-[[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110646
tert-butyl 4-[3-[(3R)-3-[[3-ethoxy-3-oxo-2-(phenylmethoxymethyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70094455
tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-(2-phenylethoxycarbonyl)but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 18738210
5-(2-methoxyphenyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pentanoic acid;hydrochloride
CID 70113468
tert-butyl 4-[3-[(3R)-3-[(1-ethoxy-1-oxo-5-phenylpentan-3-yl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112500
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
(2S)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]but-3-ynoic acid
CID 18738172
tert-butyl 4-[3-[(3R)-3-[[5-(1H-indol-3-yl)-1-methoxy-1-oxopentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70180943
tert-butyl 4-[3-[(3R)-3-[[1-(benzenesulfonyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70109257
(2,5-dihydroxypyrrol-1-yl) (3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carboxylate
CID 123443025
(2,5-dihydroxypyrrol-1-yl) 1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carboxylate
CID 123223311

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid?
The IUPAC name of (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid (CID 70110003) is (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid?
The canonical SMILES for (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid is COc1ccccc1CC[C@H](CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)O.
What is the InChIKey of (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid?
The InChIKey is RGATZYKCQYRGBT-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H47N3O7/c1-31(2,3)41-30(39)33-18-15-22(16-19-33)11-14-27(35)34-17-7-9-25(21-34)28(36)32-20-24(29(37)38)13-12-23-8-5-6-10-26(23)40-4/h5-6,8,10,22,24-25H,7,9,11-21H2,1-4H3,(H,32,36)(H,37,38)/t24-,25-/m1/s1.
What are the key properties of (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid?
(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid has a molecular weight of 573.73 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 70110003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).