N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide

C30H47FN8O5 — CID 78122287

IUPACN-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
SMILESCCC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)(NC(=O)C(C)C)CCCCN(C)C(=O)C(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C30H47FN8O5/c1-6-21-25(41)37-23(19-11-13-20(31)14-12-19)27(43)39(5)17-8-7-15-30(4,38-24(40)18(2)3)28(44)36-22(26(42)35-21)10-9-16-34-29(32)33/h11-14,18,21-23H,6-10,15-17H2,1-5H3,(H,35,42)(H,36,44)(H,37,41)(H,38,40)(H4,32,33,34)
InChIKeyJGIIYJOEBDGPQO-UHFFFAOYSA-N
MW618.76 g/mol
LogP0.59
Rot. Bonds8

About N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide

N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide (PubChem CID 78122287) has the molecular formula C30H47FN8O5 and a molecular weight of 618.76 g/mol. Its IUPAC name is N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
PubChem CID78122287
Molecular FormulaC30H47FN8O5
Molecular Weight618.76 g/mol
Exact Mass618.37
IUPAC NameN-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
SMILESCCC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)(NC(=O)C(C)C)CCCCN(C)C(=O)C(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C30H47FN8O5/c1-6-21-25(41)37-23(19-11-13-20(31)14-12-19)27(43)39(5)17-8-7-15-30(4,38-24(40)18(2)3)28(44)36-22(26(42)35-21)10-9-16-34-29(32)33/h11-14,18,21-23H,6-10,15-17H2,1-5H3,(H,35,42)(H,36,44)(H,37,41)(H,38,40)(H4,32,33,34)
InChIKeyJGIIYJOEBDGPQO-UHFFFAOYSA-N
XLogP0.59
TPSA201.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 50.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide 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 N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide (CID 78122287) is N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide is CCC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)(NC(=O)C(C)C)CCCCN(C)C(=O)C(c2ccc(F)cc2)NC1=O.
What is the InChIKey of N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide?
The InChIKey is JGIIYJOEBDGPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FN8O5/c1-6-21-25(41)37-23(19-11-13-20(31)14-12-19)27(43)39(5)17-8-7-15-30(4,38-24(40)18(2)3)28(44)36-22(26(42)35-21)10-9-16-34-29(32)33/h11-14,18,21-23H,6-10,15-17H2,1-5H3,(H,35,42)(H,36,44)(H,37,41)(H,38,40)(H4,32,33,34).
What are the key properties of N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide?
N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide has a molecular weight of 618.76 g/mol, XLogP of 0.59, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[3-(diaminomethylideneamino)propyl]-6-ethyl-3-(4-fluorophenyl)-1,12-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide is sourced from PubChem (CID 78122287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).