(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C39H38FN3O5S — CID 100516418

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H38FN3O5S/c1-29(2)41-39(45)37(26-30-12-6-3-7-13-30)42(27-31-18-20-32(40)21-19-31)38(44)28-43(49(46,47)36-16-10-5-11-17-36)33-22-24-35(25-23-33)48-34-14-8-4-9-15-34/h3-25,29,37H,26-28H2,1-2H3,(H,41,45)/t37-/m1/s1
InChIKeyQKNQOXIVTLWEOU-DIPNUNPCSA-N
MW679.81 g/mol
LogP6.98
Rot. Bonds14

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100516418) has the molecular formula C39H38FN3O5S and a molecular weight of 679.81 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100516418
Molecular FormulaC39H38FN3O5S
Molecular Weight679.81 g/mol
Exact Mass679.25
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C39H38FN3O5S/c1-29(2)41-39(45)37(26-30-12-6-3-7-13-30)42(27-31-18-20-32(40)21-19-31)38(44)28-43(49(46,47)36-16-10-5-11-17-36)33-22-24-35(25-23-33)48-34-14-8-4-9-15-34/h3-25,29,37H,26-28H2,1-2H3,(H,41,45)/t37-/m1/s1
InChIKeyQKNQOXIVTLWEOU-DIPNUNPCSA-N
XLogP6.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070442
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527491
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172813
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125077534
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068642
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067537
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195154
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072980
2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257006
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100513423
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195138
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065454

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100516418) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is QKNQOXIVTLWEOU-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H38FN3O5S/c1-29(2)41-39(45)37(26-30-12-6-3-7-13-30)42(27-31-18-20-32(40)21-19-31)38(44)28-43(49(46,47)36-16-10-5-11-17-36)33-22-24-35(25-23-33)48-34-14-8-4-9-15-34/h3-25,29,37H,26-28H2,1-2H3,(H,41,45)/t37-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 679.81 g/mol, XLogP of 6.98, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100516418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).