tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate

C30H54N8O8 — CID 142240393

IUPACtert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(CCCNC(=O)C(=O)NCCCN2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C30H54N8O8/c1-29(2,3)45-27(43)33-21-23(39)37-17-13-35(14-18-37)11-7-9-31-25(41)26(42)32-10-8-12-36-15-19-38(20-16-36)24(40)22-34-28(44)46-30(4,5)6/h7-22H2,1-6H3,(H,31,41)(H,32,42)(H,33,43)(H,34,44)
InChIKeyUXTBIVANOBCYKV-UHFFFAOYSA-N
MW654.81 g/mol
LogP-0.66
Rot. Bonds12

About tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 142240393) has the molecular formula C30H54N8O8 and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID142240393
Molecular FormulaC30H54N8O8
Molecular Weight654.81 g/mol
Exact Mass654.41
IUPAC Nametert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(CCCNC(=O)C(=O)NCCCN2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C30H54N8O8/c1-29(2,3)45-27(43)33-21-23(39)37-17-13-35(14-18-37)11-7-9-31-25(41)26(42)32-10-8-12-36-15-19-38(20-16-36)24(40)22-34-28(44)46-30(4,5)6/h7-22H2,1-6H3,(H,31,41)(H,32,42)(H,33,43)(H,34,44)
InChIKeyUXTBIVANOBCYKV-UHFFFAOYSA-N
XLogP-0.66
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.81
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
tert-butyl N-[2-oxo-2-[4-[(E)-3,4,4-trimethylpent-2-enoyl]piperazin-1-yl]ethyl]carbamate
CID 108916112
tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543077
tert-butyl N-[3-methyl-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxobutan-2-yl]carbamate
CID 86921647
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate
CID 103387457
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
tert-butyl N-[2-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108916191
tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate
CID 176953652
tert-butyl 4-[3-[3-(2-methylpropoxy)propanoylamino]propyl]piperazine-1-carboxylate
CID 55867055
tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886797

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 142240393) is tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(CCCNC(=O)C(=O)NCCCN2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is UXTBIVANOBCYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N8O8/c1-29(2,3)45-27(43)33-21-23(39)37-17-13-35(14-18-37)11-7-9-31-25(41)26(42)32-10-8-12-36-15-19-38(20-16-36)24(40)22-34-28(44)46-30(4,5)6/h7-22H2,1-6H3,(H,31,41)(H,32,42)(H,33,43)(H,34,44).
What are the key properties of tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 654.81 g/mol, XLogP of -0.66, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 142240393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).