tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate

C29H34N10O5 — CID 140612770

IUPACtert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)NCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C29H34N10O5/c1-29(2,3)44-28(42)31-14-6-5-13-30-22(40)16-18-9-11-19(12-10-18)32-27(41)35-26-34-23-20(17-38(4)36-23)25-33-24(37-39(25)26)21-8-7-15-43-21/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,30,40)(H,31,42)(H2,32,34,35,36,41)
InChIKeyJAPTVUIYSSLZOH-UHFFFAOYSA-N
MW602.66 g/mol
LogP3.88
Rot. Bonds10

About tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate

tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate (PubChem CID 140612770) has the molecular formula C29H34N10O5 and a molecular weight of 602.66 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate
PubChem CID140612770
Molecular FormulaC29H34N10O5
Molecular Weight602.66 g/mol
Exact Mass602.27
IUPAC Nametert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)NCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C29H34N10O5/c1-29(2,3)44-28(42)31-14-6-5-13-30-22(40)16-18-9-11-19(12-10-18)32-27(41)35-26-34-23-20(17-38(4)36-23)25-33-24(37-39(25)26)21-8-7-15-43-21/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,30,40)(H,31,42)(H2,32,34,35,36,41)
InChIKeyJAPTVUIYSSLZOH-UHFFFAOYSA-N
XLogP3.88
TPSA182.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]propyl]carbamate
CID 140612767
tert-butyl 5-[2-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]ethylperoxy]pentanoate
CID 134132496
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-methylpyridin-1-ium-3-yl)urea iodide
CID 11497238
1-[4-(furan-2-yl)-11-(3-hydroxypropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea
CID 11711438
1-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-nitrophenyl)urea
CID 10884803
tert-butyl N-[3-[[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-3-oxopropyl]carbamate
CID 10813707
1-[4-[bis(2-chloroethyl)amino]phenyl]-3-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
CID 11016858
tert-butyl 4-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]piperazine-1-carboxylate
CID 155512576
N-[11-ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-(4-phenylphenyl)acetamide
CID 45481766
(3Z)-1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(1-hydroxy-2-pyridinylidene)urea
CID 11545602
4-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 71459268
N-butan-2-yl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 71457405

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate (CID 140612770) is tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate is Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)NCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate?
The InChIKey is JAPTVUIYSSLZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N10O5/c1-29(2,3)44-28(42)31-14-6-5-13-30-22(40)16-18-9-11-19(12-10-18)32-27(41)35-26-34-23-20(17-38(4)36-23)25-33-24(37-39(25)26)21-8-7-15-43-21/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,30,40)(H,31,42)(H2,32,34,35,36,41).
What are the key properties of tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate?
tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate has a molecular weight of 602.66 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetyl]amino]butyl]carbamate is sourced from PubChem (CID 140612770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).