(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C33H44FN3O4S — CID 100571759

IUPAC(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C33H44FN3O4S/c1-5-22(2)35-32(39)23(3)36(20-24-6-10-29(34)11-7-24)31(38)21-37(42(4,40)41)30-12-8-28(9-13-30)33-17-25-14-26(18-33)16-27(15-25)19-33/h6-13,22-23,25-27H,5,14-21H2,1-4H3,(H,35,39)/t22-,23-,25?,26?,27?,33?/m1/s1
InChIKeyNGNNDJIBGSXEJR-PCZZNCEPSA-N
MW597.80 g/mol
LogP5.39
Rot. Bonds11

About (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100571759) has the molecular formula C33H44FN3O4S and a molecular weight of 597.80 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID100571759
Molecular FormulaC33H44FN3O4S
Molecular Weight597.80 g/mol
Exact Mass597.30
IUPAC Name(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O
InChIInChI=1S/C33H44FN3O4S/c1-5-22(2)35-32(39)23(3)36(20-24-6-10-29(34)11-7-24)31(38)21-37(42(4,40)41)30-12-8-28(9-13-30)33-17-25-14-26(18-33)16-27(15-25)19-33/h6-13,22-23,25-27H,5,14-21H2,1-4H3,(H,35,39)/t22-,23-,25?,26?,27?,33?/m1/s1
InChIKeyNGNNDJIBGSXEJR-PCZZNCEPSA-N
XLogP5.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100519717
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234368
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132749735
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100571238
N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132724365
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100570215
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125072357
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125099136
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125091926
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-(2-phenylethyl)amino]-N-butan-2-ylpropanamide
CID 132748953
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100579896

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100571759) is (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is NGNNDJIBGSXEJR-PCZZNCEPSA-N. The full InChI is InChI=1S/C33H44FN3O4S/c1-5-22(2)35-32(39)23(3)36(20-24-6-10-29(34)11-7-24)31(38)21-37(42(4,40)41)30-12-8-28(9-13-30)33-17-25-14-26(18-33)16-27(15-25)19-33/h6-13,22-23,25-27H,5,14-21H2,1-4H3,(H,35,39)/t22-,23-,25?,26?,27?,33?/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 597.80 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100571759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).