tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate

C29H47N3O4 — CID 154054058

IUPACtert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCCC2CCCCC2)C[C@@H]1[C@@H](O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C29H47N3O4/c1-29(2,3)36-28(35)32-19-18-31(26(33)17-11-10-14-22-12-6-4-7-13-22)21-25(32)27(34)24(30)20-23-15-8-5-9-16-23/h5,8-9,15-16,22,24-25,27,34H,4,6-7,10-14,17-21,30H2,1-3H3/t24-,25-,27+/m1/s1
InChIKeyNHTIUQYRMXECAX-SLQPCKNISA-N
MW501.71 g/mol
LogP4.51
Rot. Bonds9

About tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate

tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate (PubChem CID 154054058) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate
PubChem CID154054058
Molecular FormulaC29H47N3O4
Molecular Weight501.71 g/mol
Exact Mass501.36
IUPAC Nametert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCCC2CCCCC2)C[C@@H]1[C@@H](O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C29H47N3O4/c1-29(2,3)36-28(35)32-19-18-31(26(33)17-11-10-14-22-12-6-4-7-13-22)21-25(32)27(34)24(30)20-23-15-8-5-9-16-23/h5,8-9,15-16,22,24-25,27,34H,4,6-7,10-14,17-21,30H2,1-3H3/t24-,25-,27+/m1/s1
InChIKeyNHTIUQYRMXECAX-SLQPCKNISA-N
XLogP4.51
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-methylhexanoyl)piperazine-1-carboxylate
CID 69017662
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl (2S)-2-[(1S,2R)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 142698275
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725108
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate (CID 154054058) is tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCCC2CCCCC2)C[C@@H]1[C@@H](O)[C@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate?
The InChIKey is NHTIUQYRMXECAX-SLQPCKNISA-N. The full InChI is InChI=1S/C29H47N3O4/c1-29(2,3)36-28(35)32-19-18-31(26(33)17-11-10-14-22-12-6-4-7-13-22)21-25(32)27(34)24(30)20-23-15-8-5-9-16-23/h5,8-9,15-16,22,24-25,27,34H,4,6-7,10-14,17-21,30H2,1-3H3/t24-,25-,27+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate?
tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate has a molecular weight of 501.71 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]-4-(5-cyclohexylpentanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 154054058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).