tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate

C29H36N4O6 — CID 71020906

IUPACtert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate
SMILESCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1
InChIInChI=1S/C29H36N4O6/c1-19-5-7-20(8-6-19)17-23(31-28(37)39-29(2,3)4)26(35)33-15-13-32(14-16-33)12-11-24(34)21-9-10-22-25(18-21)38-27(36)30-22/h5-10,18,23H,11-17H2,1-4H3,(H,30,36)(H,31,37)/t23-/m0/s1
InChIKeyCPMNABJFGUFCQK-QHCPKHFHSA-N
MW536.63 g/mol
LogP3.28
Rot. Bonds8

About tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate (PubChem CID 71020906) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate
PubChem CID71020906
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC Nametert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate
SMILESCc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1
InChIInChI=1S/C29H36N4O6/c1-19-5-7-20(8-6-19)17-23(31-28(37)39-29(2,3)4)26(35)33-15-13-32(14-16-33)12-11-24(34)21-9-10-22-25(18-21)38-27(36)30-22/h5-10,18,23H,11-17H2,1-4H3,(H,30,36)(H,31,37)/t23-/m0/s1
InChIKeyCPMNABJFGUFCQK-QHCPKHFHSA-N
XLogP3.28
TPSA124.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

(4-methylphenyl)methyl 4-[3-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-3-oxopropyl]piperazine-1-carboxylate
CID 143787146
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoyl]piperazine-1-carboxylate
CID 67464030
(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25265309
tert-butyl N-[(2S)-3-(4-carbamothioylphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865535
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71170931
tert-butyl N-[(2S)-3-(3,4-dihydroxyphenyl)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 22865435
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate (CID 71020906) is tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate is Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate?
The InChIKey is CPMNABJFGUFCQK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-19-5-7-20(8-6-19)17-23(31-28(37)39-29(2,3)4)26(35)33-15-13-32(14-16-33)12-11-24(34)21-9-10-22-25(18-21)38-27(36)30-22/h5-10,18,23H,11-17H2,1-4H3,(H,30,36)(H,31,37)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate has a molecular weight of 536.63 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-methylphenyl)-1-oxo-1-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 71020906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).