tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate

C26H41N3O4 — CID 58723482

IUPACtert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN1CCN(C(=O)C2CCOCC2)CC1)Cc1ccccc1
InChIInChI=1S/C26H41N3O4/c1-26(2,3)33-25(31)27-23(20-21-8-5-4-6-9-21)10-7-13-28-14-16-29(17-15-28)24(30)22-11-18-32-19-12-22/h4-6,8-9,22-23H,7,10-20H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyVEUVTTCUVQKQJF-QHCPKHFHSA-N
MW459.63 g/mol
LogP3.47
Rot. Bonds8

About tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate

tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate (PubChem CID 58723482) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate
PubChem CID58723482
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Nametert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN1CCN(C(=O)C2CCOCC2)CC1)Cc1ccccc1
InChIInChI=1S/C26H41N3O4/c1-26(2,3)33-25(31)27-23(20-21-8-5-4-6-9-21)10-7-13-28-14-16-29(17-15-28)24(30)22-11-18-32-19-12-22/h4-6,8-9,22-23H,7,10-20H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyVEUVTTCUVQKQJF-QHCPKHFHSA-N
XLogP3.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate (CID 58723482) is tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCN1CCN(C(=O)C2CCOCC2)CC1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate?
The InChIKey is VEUVTTCUVQKQJF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-26(2,3)33-25(31)27-23(20-21-8-5-4-6-9-21)10-7-13-28-14-16-29(17-15-28)24(30)22-11-18-32-19-12-22/h4-6,8-9,22-23H,7,10-20H2,1-3H3,(H,27,31)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate has a molecular weight of 459.63 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 58723482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).