N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide

C52H45FN6O5 — CID 134475072

IUPACN-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(-c3ccc(CNC(=O)c4cccc([C@@H](CO)NC(=O)c5ccc(-c6ccncc6)cc5)c4)cc3F)c2)cc1)c1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C52H45FN6O5/c1-32(39-4-2-7-43(27-39)52(64)58-44-17-18-44)57-50(62)37-15-11-35(12-16-37)40-22-25-55-47(29-40)45-19-8-33(26-46(45)53)30-56-49(61)42-6-3-5-41(28-42)48(31-60)59-51(63)38-13-9-34(10-14-38)36-20-23-54-24-21-36/h2-16,19-29,32,44,48,60H,17-18,30-31H2,1H3,(H,56,61)(H,57,62)(H,58,64)(H,59,63)/t32-,48-/m1/s1
InChIKeyBNUZXWRHZJIDFS-VEQYEQKXSA-N
MW852.97 g/mol
LogP8.39
Rot. Bonds15

About N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide

N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide (PubChem CID 134475072) has the molecular formula C52H45FN6O5 and a molecular weight of 852.97 g/mol. Its IUPAC name is N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide
PubChem CID134475072
Molecular FormulaC52H45FN6O5
Molecular Weight852.97 g/mol
Exact Mass852.34
IUPAC NameN-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(-c3ccc(CNC(=O)c4cccc([C@@H](CO)NC(=O)c5ccc(-c6ccncc6)cc5)c4)cc3F)c2)cc1)c1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C52H45FN6O5/c1-32(39-4-2-7-43(27-39)52(64)58-44-17-18-44)57-50(62)37-15-11-35(12-16-37)40-22-25-55-47(29-40)45-19-8-33(26-46(45)53)30-56-49(61)42-6-3-5-41(28-42)48(31-60)59-51(63)38-13-9-34(10-14-38)36-20-23-54-24-21-36/h2-16,19-29,32,44,48,60H,17-18,30-31H2,1H3,(H,56,61)(H,57,62)(H,58,64)(H,59,63)/t32-,48-/m1/s1
InChIKeyBNUZXWRHZJIDFS-VEQYEQKXSA-N
XLogP8.39
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.97
LogP ≤ 58.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide?
The IUPAC name of N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide (CID 134475072) is N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2ccnc(-c3ccc(CNC(=O)c4cccc([C@@H](CO)NC(=O)c5ccc(-c6ccncc6)cc5)c4)cc3F)c2)cc1)c1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide?
The InChIKey is BNUZXWRHZJIDFS-VEQYEQKXSA-N. The full InChI is InChI=1S/C52H45FN6O5/c1-32(39-4-2-7-43(27-39)52(64)58-44-17-18-44)57-50(62)37-15-11-35(12-16-37)40-22-25-55-47(29-40)45-19-8-33(26-46(45)53)30-56-49(61)42-6-3-5-41(28-42)48(31-60)59-51(63)38-13-9-34(10-14-38)36-20-23-54-24-21-36/h2-16,19-29,32,44,48,60H,17-18,30-31H2,1H3,(H,56,61)(H,57,62)(H,58,64)(H,59,63)/t32-,48-/m1/s1.
What are the key properties of N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide?
N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide has a molecular weight of 852.97 g/mol, XLogP of 8.39, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(1R)-1-[[4-[2-[2-fluoro-4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]phenyl]-4-pyridinyl]benzoyl]amino]ethyl]benzamide is sourced from PubChem (CID 134475072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).