tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate

C29H51N5O7 — CID 46855507

IUPACtert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
SMILESCC[C@H](C)[C@H]1C(=O)N([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C
InChIInChI=1S/C29H51N5O7/c1-10-20(2)23-25(37)34(19-22(35)31(23)9)21(13-11-12-14-30-26(38)40-28(3,4)5)24(36)32-15-17-33(18-16-32)27(39)41-29(6,7)8/h20-21,23H,10-19H2,1-9H3,(H,30,38)/t20-,21-,23-/m0/s1
InChIKeyNOSCTDMLVNCKOI-FUDKSRODSA-N
MW581.76 g/mol
LogP2.84
Rot. Bonds9

About tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate (PubChem CID 46855507) has the molecular formula C29H51N5O7 and a molecular weight of 581.76 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
PubChem CID46855507
Molecular FormulaC29H51N5O7
Molecular Weight581.76 g/mol
Exact Mass581.38
IUPAC Nametert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
SMILESCC[C@H](C)[C@H]1C(=O)N([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C
InChIInChI=1S/C29H51N5O7/c1-10-20(2)23-25(37)34(19-22(35)31(23)9)21(13-11-12-14-30-26(38)40-28(3,4)5)24(36)32-15-17-33(18-16-32)27(39)41-29(6,7)8/h20-21,23H,10-19H2,1-9H3,(H,30,38)/t20-,21-,23-/m0/s1
InChIKeyNOSCTDMLVNCKOI-FUDKSRODSA-N
XLogP2.84
TPSA128.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate (CID 46855507) is tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate is CC[C@H](C)[C@H]1C(=O)N([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C.
What is the InChIKey of tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate?
The InChIKey is NOSCTDMLVNCKOI-FUDKSRODSA-N. The full InChI is InChI=1S/C29H51N5O7/c1-10-20(2)23-25(37)34(19-22(35)31(23)9)21(13-11-12-14-30-26(38)40-28(3,4)5)24(36)32-15-17-33(18-16-32)27(39)41-29(6,7)8/h20-21,23H,10-19H2,1-9H3,(H,30,38)/t20-,21-,23-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate has a molecular weight of 581.76 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46855507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).