tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate

C40H72N6O8 — CID 46855645

IUPACtert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC[C@H](C)[C@H]1C(=O)N([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C
InChIInChI=1S/C40H72N6O8/c1-10-30(2)34-36(50)46(29-33(48)43(34)9)31(21-18-20-24-42-37(51)53-39(3,4)5)35(49)41-23-19-16-14-12-11-13-15-17-22-32(47)44-25-27-45(28-26-44)38(52)54-40(6,7)8/h30-31,34H,10-29H2,1-9H3,(H,41,49)(H,42,51)/t30-,31-,34-/m0/s1
InChIKeyAGOONBXVIADFEY-JHFJJOSTSA-N
MW765.05 g/mol
LogP5.47
Rot. Bonds20

About tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate

tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 46855645) has the molecular formula C40H72N6O8 and a molecular weight of 765.05 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
PubChem CID46855645
Molecular FormulaC40H72N6O8
Molecular Weight765.05 g/mol
Exact Mass764.54
IUPAC Nametert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate
SMILESCC[C@H](C)[C@H]1C(=O)N([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C
InChIInChI=1S/C40H72N6O8/c1-10-30(2)34-36(50)46(29-33(48)43(34)9)31(21-18-20-24-42-37(51)53-39(3,4)5)35(49)41-23-19-16-14-12-11-13-15-17-22-32(47)44-25-27-45(28-26-44)38(52)54-40(6,7)8/h30-31,34H,10-29H2,1-9H3,(H,41,49)(H,42,51)/t30-,31-,34-/m0/s1
InChIKeyAGOONBXVIADFEY-JHFJJOSTSA-N
XLogP5.47
TPSA157.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.05
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 46855645) is tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate is CC[C@H](C)[C@H]1C(=O)N([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)N1C.
What is the InChIKey of tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The InChIKey is AGOONBXVIADFEY-JHFJJOSTSA-N. The full InChI is InChI=1S/C40H72N6O8/c1-10-30(2)34-36(50)46(29-33(48)43(34)9)31(21-18-20-24-42-37(51)53-39(3,4)5)35(49)41-23-19-16-14-12-11-13-15-17-22-32(47)44-25-27-45(28-26-44)38(52)54-40(6,7)8/h30-31,34H,10-29H2,1-9H3,(H,41,49)(H,42,51)/t30-,31-,34-/m0/s1.
What are the key properties of tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate?
tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 765.05 g/mol, XLogP of 5.47, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[11-[[(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-4-methyl-2,5-dioxopiperazin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46855645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).