[(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C31H39F3N12O4 — CID 175356539

IUPAC[(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)[C@](CN=C(N)N)(NC(=O)O)C(C)(C)C
InChIInChI=1S/C31H39F3N12O4/c1-5-17-13-18(43-23-24-40-15-21(46(24)12-11-37-23)20-14-42-45-22(20)31(32,33)34)7-8-19(17)25(47)38-9-6-10-39-26(48)30(29(2,3)4,44-28(49)50)16-41-27(35)36/h7-8,11-15,44H,5-6,9-10,16H2,1-4H3,(H,37,43)(H,38,47)(H,39,48)(H,42,45)(H,49,50)(H4,35,36,41)/t30-/m0/s1
InChIKeyRXCBITGBVGEQMU-PMERELPUSA-N
MW700.73 g/mol
LogP3.01
Rot. Bonds13

About [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 175356539) has the molecular formula C31H39F3N12O4 and a molecular weight of 700.73 g/mol. Its IUPAC name is [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID175356539
Molecular FormulaC31H39F3N12O4
Molecular Weight700.73 g/mol
Exact Mass700.32
IUPAC Name[(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)[C@](CN=C(N)N)(NC(=O)O)C(C)(C)C
InChIInChI=1S/C31H39F3N12O4/c1-5-17-13-18(43-23-24-40-15-21(46(24)12-11-37-23)20-14-42-45-22(20)31(32,33)34)7-8-19(17)25(47)38-9-6-10-39-26(48)30(29(2,3)4,44-28(49)50)16-41-27(35)36/h7-8,11-15,44H,5-6,9-10,16H2,1-4H3,(H,37,43)(H,38,47)(H,39,48)(H,42,45)(H,49,50)(H4,35,36,41)/t30-/m0/s1
InChIKeyRXCBITGBVGEQMU-PMERELPUSA-N
XLogP3.01
TPSA242.83 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.73
LogP ≤ 53.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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 [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid 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-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 175356539) is [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCCNC(=O)[C@](CN=C(N)N)(NC(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is RXCBITGBVGEQMU-PMERELPUSA-N. The full InChI is InChI=1S/C31H39F3N12O4/c1-5-17-13-18(43-23-24-40-15-21(46(24)12-11-37-23)20-14-42-45-22(20)31(32,33)34)7-8-19(17)25(47)38-9-6-10-39-26(48)30(29(2,3)4,44-28(49)50)16-41-27(35)36/h7-8,11-15,44H,5-6,9-10,16H2,1-4H3,(H,37,43)(H,38,47)(H,39,48)(H,42,45)(H,49,50)(H4,35,36,41)/t30-/m0/s1.
What are the key properties of [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 700.73 g/mol, XLogP of 3.01, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(diaminomethylideneamino)methyl]-1-[3-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]propylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 175356539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).