2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

C26H31F3N8O3S2 — CID 137465147

IUPAC2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)C(CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cc3cc(C(F)(F)F)ccc3s2)n1
InChIInChI=1S/C26H31F3N8O3S2/c1-33-21(38)16(4-2-3-7-34-25(31)32)35-22(39)17-12-41-23(36-17)18-10-15(30)11-37(18)24(40)20-9-13-8-14(26(27,28)29)5-6-19(13)42-20/h5-6,8-9,12,15-16,18H,2-4,7,10-11,30H2,1H3,(H,33,38)(H,35,39)(H4,31,32,34)/t15-,16?,18+/m1/s1
InChIKeyOZQHKLQLDUISBY-AGPBCMBSSA-N
MW624.72 g/mol
LogP2.58
Rot. Bonds10

About 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137465147) has the molecular formula C26H31F3N8O3S2 and a molecular weight of 624.72 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID137465147
Molecular FormulaC26H31F3N8O3S2
Molecular Weight624.72 g/mol
Exact Mass624.19
IUPAC Name2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)C(CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cc3cc(C(F)(F)F)ccc3s2)n1
InChIInChI=1S/C26H31F3N8O3S2/c1-33-21(38)16(4-2-3-7-34-25(31)32)35-22(39)17-12-41-23(36-17)18-10-15(30)11-37(18)24(40)20-9-13-8-14(26(27,28)29)5-6-19(13)42-20/h5-6,8-9,12,15-16,18H,2-4,7,10-11,30H2,1H3,(H,33,38)(H,35,39)(H4,31,32,34)/t15-,16?,18+/m1/s1
InChIKeyOZQHKLQLDUISBY-AGPBCMBSSA-N
XLogP2.58
TPSA181.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.72
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 137465147) is 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)C(CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cc3cc(C(F)(F)F)ccc3s2)n1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is OZQHKLQLDUISBY-AGPBCMBSSA-N. The full InChI is InChI=1S/C26H31F3N8O3S2/c1-33-21(38)16(4-2-3-7-34-25(31)32)35-22(39)17-12-41-23(36-17)18-10-15(30)11-37(18)24(40)20-9-13-8-14(26(27,28)29)5-6-19(13)42-20/h5-6,8-9,12,15-16,18H,2-4,7,10-11,30H2,1H3,(H,33,38)(H,35,39)(H4,31,32,34)/t15-,16?,18+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 624.72 g/mol, XLogP of 2.58, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-[5-(trifluoromethyl)-1-benzothiophene-2-carbonyl]pyrrolidin-2-yl]-N-[6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137465147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).