N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C26H36FN3O5S — CID 125103474

IUPACN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O5S/c1-6-19(2)28-26(32)20(3)29(18-21-12-7-8-13-22(21)27)25(31)16-11-17-30(36(5,33)34)23-14-9-10-15-24(23)35-4/h7-10,12-15,19-20H,6,11,16-18H2,1-5H3,(H,28,32)/t19-,20-/m0/s1
InChIKeyJITRUPOLFVTJCL-PMACEKPBSA-N
MW521.66 g/mol
LogP3.71
Rot. Bonds13

About N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125103474) has the molecular formula C26H36FN3O5S and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID125103474
Molecular FormulaC26H36FN3O5S
Molecular Weight521.66 g/mol
Exact Mass521.24
IUPAC NameN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O5S/c1-6-19(2)28-26(32)20(3)29(18-21-12-7-8-13-22(21)27)25(31)16-11-17-30(36(5,33)34)23-14-9-10-15-24(23)35-4/h7-10,12-15,19-20H,6,11,16-18H2,1-5H3,(H,28,32)/t19-,20-/m0/s1
InChIKeyJITRUPOLFVTJCL-PMACEKPBSA-N
XLogP3.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125110087
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100564196
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125105549
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125103786
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100598207
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125094383
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133226046
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100607921
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125091462
N-[(4-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100690131
N-[(2-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132683737
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132740953

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 125103474) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is JITRUPOLFVTJCL-PMACEKPBSA-N. The full InChI is InChI=1S/C26H36FN3O5S/c1-6-19(2)28-26(32)20(3)29(18-21-12-7-8-13-22(21)27)25(31)16-11-17-30(36(5,33)34)23-14-9-10-15-24(23)35-4/h7-10,12-15,19-20H,6,11,16-18H2,1-5H3,(H,28,32)/t19-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 521.66 g/mol, XLogP of 3.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125103474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).