tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate

C30H36N10O4 — CID 146186376

IUPACtert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)CC1
InChIInChI=1S/C30H36N10O4/c1-29(2,3)44-28(42)38-16-14-37(15-17-38)13-12-32-26(41)30(4,20-9-6-5-7-10-20)40-25-21(19-33-40)24-34-23(22-11-8-18-43-22)36-39(24)27(31)35-25/h5-11,18-19H,12-17H2,1-4H3,(H2,31,35)(H,32,41)
InChIKeyZGJAWYHXVVVMGB-UHFFFAOYSA-N
MW600.68 g/mol
LogP2.75
Rot. Bonds7

About tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 146186376) has the molecular formula C30H36N10O4 and a molecular weight of 600.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate
PubChem CID146186376
Molecular FormulaC30H36N10O4
Molecular Weight600.68 g/mol
Exact Mass600.29
IUPAC Nametert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)CC1
InChIInChI=1S/C30H36N10O4/c1-29(2,3)44-28(42)38-16-14-37(15-17-38)13-12-32-26(41)30(4,20-9-6-5-7-10-20)40-25-21(19-33-40)24-34-23(22-11-8-18-43-22)36-39(24)27(31)35-25/h5-11,18-19H,12-17H2,1-4H3,(H2,31,35)(H,32,41)
InChIKeyZGJAWYHXVVVMGB-UHFFFAOYSA-N
XLogP2.75
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate (CID 146186376) is tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)C(C)(c2ccccc2)n2ncc3c2nc(N)n2nc(-c4ccco4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is ZGJAWYHXVVVMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O4/c1-29(2,3)44-28(42)38-16-14-37(15-17-38)13-12-32-26(41)30(4,20-9-6-5-7-10-20)40-25-21(19-33-40)24-34-23(22-11-8-18-43-22)36-39(24)27(31)35-25/h5-11,18-19H,12-17H2,1-4H3,(H2,31,35)(H,32,41).
What are the key properties of tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 600.68 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-phenylpropanoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 146186376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).