N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

C26H33N9O3S2 — CID 137452571

IUPACN-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCCN=C(N)N)cs4)cs3)C3(CC3)NC2=O)=N1
InChIInChI=1S/C26H33N9O3S2/c1-14-4-5-16(32-14)21-15(26(6-7-26)35-23(21)38)10-19(36)31-11-20-33-18(13-39-20)24-34-17(12-40-24)22(37)29-8-2-3-9-30-25(27)28/h12-14H,2-11H2,1H3,(H,29,37)(H,31,36)(H,35,38)(H4,27,28,30)/t14-/m0/s1
InChIKeyFXZWDCJOWMISSG-AWEZNQCLSA-N
MW583.74 g/mol
LogP1.64
Rot. Bonds12

About N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137452571) has the molecular formula C26H33N9O3S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID137452571
Molecular FormulaC26H33N9O3S2
Molecular Weight583.74 g/mol
Exact Mass583.21
IUPAC NameN-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCCN=C(N)N)cs4)cs3)C3(CC3)NC2=O)=N1
InChIInChI=1S/C26H33N9O3S2/c1-14-4-5-16(32-14)21-15(26(6-7-26)35-23(21)38)10-19(36)31-11-20-33-18(13-39-20)24-34-17(12-40-24)22(37)29-8-2-3-9-30-25(27)28/h12-14H,2-11H2,1H3,(H,29,37)(H,31,36)(H,35,38)(H4,27,28,30)/t14-/m0/s1
InChIKeyFXZWDCJOWMISSG-AWEZNQCLSA-N
XLogP1.64
TPSA189.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.74
LogP ≤ 51.64
H-Bond Donors ≤ 55
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 N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide 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-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (CID 137452571) is N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is C[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCCN=C(N)N)cs4)cs3)C3(CC3)NC2=O)=N1.
What is the InChIKey of N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FXZWDCJOWMISSG-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H33N9O3S2/c1-14-4-5-16(32-14)21-15(26(6-7-26)35-23(21)38)10-19(36)31-11-20-33-18(13-39-20)24-34-17(12-40-24)22(37)29-8-2-3-9-30-25(27)28/h12-14H,2-11H2,1H3,(H,29,37)(H,31,36)(H,35,38)(H4,27,28,30)/t14-/m0/s1.
What are the key properties of N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 583.74 g/mol, XLogP of 1.64, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylideneamino)butyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137452571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).