(2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide

C29H36FN11O3 — CID 146468078

IUPAC(2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C29H36FN11O3/c1-18(2)24(31)28(42)33-7-15-43-19-5-6-22(21(30)16-19)39-11-8-38(9-12-39)10-13-40-26-20(17-34-40)27-35-25(23-4-3-14-44-23)37-41(27)29(32)36-26/h3-6,14,16-18,24H,7-13,15,31H2,1-2H3,(H2,32,36)(H,33,42)/t24-/m0/s1
InChIKeyVEWUWUYXZRFSSD-DEOSSOPVSA-N
MW605.68 g/mol
LogP1.76
Rot. Bonds11

About (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide (PubChem CID 146468078) has the molecular formula C29H36FN11O3 and a molecular weight of 605.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide
PubChem CID146468078
Molecular FormulaC29H36FN11O3
Molecular Weight605.68 g/mol
Exact Mass605.30
IUPAC Name(2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C29H36FN11O3/c1-18(2)24(31)28(42)33-7-15-43-19-5-6-22(21(30)16-19)39-11-8-38(9-12-39)10-13-40-26-20(17-34-40)27-35-25(23-4-3-14-44-23)37-41(27)29(32)36-26/h3-6,14,16-18,24H,7-13,15,31H2,1-2H3,(H2,32,36)(H,33,42)/t24-/m0/s1
InChIKeyVEWUWUYXZRFSSD-DEOSSOPVSA-N
XLogP1.76
TPSA170.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide (CID 146468078) is (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide?
The InChIKey is VEWUWUYXZRFSSD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36FN11O3/c1-18(2)24(31)28(42)33-7-15-43-19-5-6-22(21(30)16-19)39-11-8-38(9-12-39)10-13-40-26-20(17-34-40)27-35-25(23-4-3-14-44-23)37-41(27)29(32)36-26/h3-6,14,16-18,24H,7-13,15,31H2,1-2H3,(H2,32,36)(H,33,42)/t24-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide has a molecular weight of 605.68 g/mol, XLogP of 1.76, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[4-[4-[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]ethyl]piperazin-1-yl]-3-fluorophenoxy]ethyl]-3-methylbutanamide is sourced from PubChem (CID 146468078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).