[(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate

C29H52N8O9 — CID 58734961

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(CCCNC(=O)C(=O)NCCCN2CCN(C(=O)ONC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C29H52N8O9/c1-28(2,3)44-25(41)32-21-22(38)36-17-13-34(14-18-36)11-7-9-30-23(39)24(40)31-10-8-12-35-15-19-37(20-16-35)27(43)46-33-26(42)45-29(4,5)6/h7-21H2,1-6H3,(H,30,39)(H,31,40)(H,32,41)(H,33,42)
InChIKeySZZPBKAAKPCRBB-UHFFFAOYSA-N
MW656.78 g/mol
LogP-0.14
Rot. Bonds10

About [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate

[(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 58734961) has the molecular formula C29H52N8O9 and a molecular weight of 656.78 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate
PubChem CID58734961
Molecular FormulaC29H52N8O9
Molecular Weight656.78 g/mol
Exact Mass656.39
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(CCCNC(=O)C(=O)NCCCN2CCN(C(=O)ONC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C29H52N8O9/c1-28(2,3)44-25(41)32-21-22(38)36-17-13-34(14-18-36)11-7-9-30-23(39)24(40)31-10-8-12-35-15-19-37(20-16-35)27(43)46-33-26(42)45-29(4,5)6/h7-21H2,1-6H3,(H,30,39)(H,31,40)(H,32,41)(H,33,42)
InChIKeySZZPBKAAKPCRBB-UHFFFAOYSA-N
XLogP-0.14
TPSA191.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl (2R)-4-isopropyl-2-(piperazin-1-ylcarbonyl)piperazine-1-carboxylate
CID 57656692
Tert-butyl 4-[2-[4-[2-[(2-aminoacetyl)amino]acetyl]piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 58734979
Tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 58735716
Tert-butyl 2-(piperazine-1-carbonyl)-4-propan-2-ylpiperazine-1-carboxylate
CID 76584806
Tert-butyl 4-[2-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethyl]-2,6-dioxo-1,5-diazocan-1-ium-1-yl]acetyl]piperazine-1-carboxylate
CID 88146099
tert-butyl (2R,5S)-5-[[(5S)-4,5-dimethyl-2-oxopiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90102749
tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 90102753
tert-butyl (2R,5S)-5-[[(5R)-4,5-dimethyl-2-oxopiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90102966
tert-butyl N-[(2R)-1-[4-[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
CID 117849492
tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 140688139
tert-butyl N-[1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-4-yl]carbamate
CID 141358869
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

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate (CID 58734961) is [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NCC(=O)N1CCN(CCCNC(=O)C(=O)NCCCN2CCN(C(=O)ONC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is SZZPBKAAKPCRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N8O9/c1-28(2,3)44-25(41)32-21-22(38)36-17-13-34(14-18-36)11-7-9-30-23(39)24(40)31-10-8-12-35-15-19-37(20-16-35)27(43)46-33-26(42)45-29(4,5)6/h7-21H2,1-6H3,(H,30,39)(H,31,40)(H,32,41)(H,33,42).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate?
[(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 656.78 g/mol, XLogP of -0.14, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 58734961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).