tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

C32H43N3O5 — CID 134355767

IUPACtert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NCC2CC2)CC1
InChIInChI=1S/C32H43N3O5/c1-32(2,3)40-31(38)35-17-15-24(16-18-35)20-29(36)34-28(30(37)33-21-25-9-10-25)19-23-11-13-27(14-12-23)39-22-26-7-5-4-6-8-26/h4-8,11-14,24-25,28H,9-10,15-22H2,1-3H3,(H,33,37)(H,34,36)/t28-/m0/s1
InChIKeyFYWVYPUUGZMHDH-NDEPHWFRSA-N
MW549.71 g/mol
LogP4.86
Rot. Bonds11

About tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 134355767) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID134355767
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Nametert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NCC2CC2)CC1
InChIInChI=1S/C32H43N3O5/c1-32(2,3)40-31(38)35-17-15-24(16-18-35)20-29(36)34-28(30(37)33-21-25-9-10-25)19-23-11-13-27(14-12-23)39-22-26-7-5-4-6-8-26/h4-8,11-14,24-25,28H,9-10,15-22H2,1-3H3,(H,33,37)(H,34,36)/t28-/m0/s1
InChIKeyFYWVYPUUGZMHDH-NDEPHWFRSA-N
XLogP4.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
4-[2-[[1-(methylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 134349126
benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070
N-[(2S)-4-cyclopentyl-3-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]-2-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 152963684
methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355817
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
(2S)-2-[[2-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134355788
(2S)-2-[[2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349045
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
methyl 3-(4-phenylmethoxyphenyl)-2-[[2-[1-[3-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 142307837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (CID 134355767) is tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NCC2CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is FYWVYPUUGZMHDH-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-32(2,3)40-31(38)35-17-15-24(16-18-35)20-29(36)34-28(30(37)33-21-25-9-10-25)19-23-11-13-27(14-12-23)39-22-26-7-5-4-6-8-26/h4-8,11-14,24-25,28H,9-10,15-22H2,1-3H3,(H,33,37)(H,34,36)/t28-/m0/s1.
What are the key properties of tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 549.71 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134355767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).