3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide

C64H58FN14O3+ — CID 164915897

IUPAC3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide
SMILESCc1ccc(F)c(C[C@H](N)c2ncccc2-c2noc3c(-c4cnc([C@@H](N)Cc5ccccn5)c(-c5nn(C[n+]6cccc(-c7noc8ccccc78)c6[C@@H](N)Cc6cccc(CCC(=O)N(C)C)n6)c6ccccc56)c4)cccc23)n1
InChIInChI=1S/C64H58FN14O3/c1-38-25-27-50(65)54(72-38)35-52(67)61-46(21-12-30-70-61)60-48-20-11-19-43(64(48)82-76-60)39-32-49(62(71-36-39)51(66)33-41-14-8-9-29-69-41)58-44-17-4-6-23-55(44)79(74-58)37-78-31-13-22-47(59-45-18-5-7-24-56(45)81-75-59)63(78)53(68)34-42-16-10-15-40(73-42)26-28-57(80)77(2)3/h4-25,27,29-32,36,51-53H,26,28,33-35,37,66-68H2,1-3H3/q+1/t51-,52-,53-/m0/s1
InChIKeyLPWZDZLUWYIOGE-QTACXXFESA-N
MW1090.26 g/mol
LogP9.95
Rot. Bonds18

About 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide

3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide (PubChem CID 164915897) has the molecular formula C64H58FN14O3+ and a molecular weight of 1090.26 g/mol. Its IUPAC name is 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide
PubChem CID164915897
Molecular FormulaC64H58FN14O3+
Molecular Weight1090.26 g/mol
Exact Mass1089.48
IUPAC Name3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide
SMILESCc1ccc(F)c(C[C@H](N)c2ncccc2-c2noc3c(-c4cnc([C@@H](N)Cc5ccccn5)c(-c5nn(C[n+]6cccc(-c7noc8ccccc78)c6[C@@H](N)Cc6cccc(CCC(=O)N(C)C)n6)c6ccccc56)c4)cccc23)n1
InChIInChI=1S/C64H58FN14O3/c1-38-25-27-50(65)54(72-38)35-52(67)61-46(21-12-30-70-61)60-48-20-11-19-43(64(48)82-76-60)39-32-49(62(71-36-39)51(66)33-41-14-8-9-29-69-41)58-44-17-4-6-23-55(44)79(74-58)37-78-31-13-22-47(59-45-18-5-7-24-56(45)81-75-59)63(78)53(68)34-42-16-10-15-40(73-42)26-28-57(80)77(2)3/h4-25,27,29-32,36,51-53H,26,28,33-35,37,66-68H2,1-3H3/q+1/t51-,52-,53-/m0/s1
InChIKeyLPWZDZLUWYIOGE-QTACXXFESA-N
XLogP9.95
TPSA236.58 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.26
LogP ≤ 59.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[1-[3-[1-[4-[6-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[1-[3-[1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]phenyl]ethyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]prop-2-enyl]phenyl]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 134345751
4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]-N-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]pyrazole-1-carboxamide
CID 156883362
N-[2-[[2-[[(2S)-1-[[2-[4-[[4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]methyl]anilino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156883364
6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile
CID 164915860
5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-2-fluorobenzonitrile;N-hydroxyacetamide
CID 157854392
(1S,5R)-N-[2-(7-cyclopropyl-1,2-benzoxazol-3-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1R,5S)-N-[2-(7-fluoro-1-methylindazol-3-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1R,5S)-N-[2-(7-methylpyrazolo[1,5-a]pyridin-3-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1R,5S)-N-[2-[1-(oxan-4-yl)indazol-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;(1R,5S)-N-[2-(1-propan-2-ylindazol-3-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 159816735
N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide
CID 171809665
3-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide
CID 176069915

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide (CID 164915897) is 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide is Cc1ccc(F)c(C[C@H](N)c2ncccc2-c2noc3c(-c4cnc([C@@H](N)Cc5ccccn5)c(-c5nn(C[n+]6cccc(-c7noc8ccccc78)c6[C@@H](N)Cc6cccc(CCC(=O)N(C)C)n6)c6ccccc56)c4)cccc23)n1.
What is the InChIKey of 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide?
The InChIKey is LPWZDZLUWYIOGE-QTACXXFESA-N. The full InChI is InChI=1S/C64H58FN14O3/c1-38-25-27-50(65)54(72-38)35-52(67)61-46(21-12-30-70-61)60-48-20-11-19-43(64(48)82-76-60)39-32-49(62(71-36-39)51(66)33-41-14-8-9-29-69-41)58-44-17-4-6-23-55(44)79(74-58)37-78-31-13-22-47(59-45-18-5-7-24-56(45)81-75-59)63(78)53(68)34-42-16-10-15-40(73-42)26-28-57(80)77(2)3/h4-25,27,29-32,36,51-53H,26,28,33-35,37,66-68H2,1-3H3/q+1/t51-,52-,53-/m0/s1.
What are the key properties of 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide?
3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide has a molecular weight of 1090.26 g/mol, XLogP of 9.95, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 164915897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).