tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate

C28H44N4O5 — CID 40872406

IUPACtert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C28H44N4O5/c1-18(2)17-23(31-27(36)37-28(5,6)7)26(35)32-15-13-22(14-16-32)25(34)30-20(4)24(33)29-19(3)21-11-9-8-10-12-21/h8-12,18-20,22-23H,13-17H2,1-7H3,(H,29,33)(H,30,34)(H,31,36)/t19-,20+,23+/m1/s1
InChIKeyYWDYFPHFOPBXIW-QTEQDKRBSA-N
MW516.68 g/mol
LogP3.55
Rot. Bonds9

About tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate (PubChem CID 40872406) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
PubChem CID40872406
Molecular FormulaC28H44N4O5
Molecular Weight516.68 g/mol
Exact Mass516.33
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C28H44N4O5/c1-18(2)17-23(31-27(36)37-28(5,6)7)26(35)32-15-13-22(14-16-32)25(34)30-20(4)24(33)29-19(3)21-11-9-8-10-12-21/h8-12,18-20,22-23H,13-17H2,1-7H3,(H,29,33)(H,30,34)(H,31,36)/t19-,20+,23+/m1/s1
InChIKeyYWDYFPHFOPBXIW-QTEQDKRBSA-N
XLogP3.55
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]azanium
CID 7093568
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
CID 7093569
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-(2-amino-3-methylbutanoyl)-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
CID 4836547
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl N-[4-methyl-1-[4-[[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 3798080
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid
CID 3806322
1-(2-methylpropanoyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 113004076
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[1-[4-[[1-(4-fluoroanilino)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 4653314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate (CID 40872406) is tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate?
The InChIKey is YWDYFPHFOPBXIW-QTEQDKRBSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-18(2)17-23(31-27(36)37-28(5,6)7)26(35)32-15-13-22(14-16-32)25(34)30-20(4)24(33)29-19(3)21-11-9-8-10-12-21/h8-12,18-20,22-23H,13-17H2,1-7H3,(H,29,33)(H,30,34)(H,31,36)/t19-,20+,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate has a molecular weight of 516.68 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 40872406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).