N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C27H38ClN3O5S — CID 125071629

IUPACN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C27H38ClN3O5S/c1-19-10-8-11-21(16-19)18-30(20(2)26(33)29-27(3,4)5)25(32)12-9-15-31(37(7,34)35)22-13-14-24(36-6)23(28)17-22/h8,10-11,13-14,16-17,20H,9,12,15,18H2,1-7H3,(H,29,33)/t20-/m1/s1
InChIKeyCSQSSHRFJMEGFV-HXUWFJFHSA-N
MW552.14 g/mol
LogP4.54
Rot. Bonds11

About N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 125071629) has the molecular formula C27H38ClN3O5S and a molecular weight of 552.14 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
PubChem CID125071629
Molecular FormulaC27H38ClN3O5S
Molecular Weight552.14 g/mol
Exact Mass551.22
IUPAC NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C27H38ClN3O5S/c1-19-10-8-11-21(16-19)18-30(20(2)26(33)29-27(3,4)5)25(32)12-9-15-31(37(7,34)35)22-13-14-24(36-6)23(28)17-22/h8,10-11,13-14,16-17,20H,9,12,15,18H2,1-7H3,(H,29,33)/t20-/m1/s1
InChIKeyCSQSSHRFJMEGFV-HXUWFJFHSA-N
XLogP4.54
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.14
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132742830
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 125105995
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132730417
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 125061808
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 132985684
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132683685
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125089327
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125068819
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132740200
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125103364
N-[(3-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100728820
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125100009

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 125071629) is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is CSQSSHRFJMEGFV-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H38ClN3O5S/c1-19-10-8-11-21(16-19)18-30(20(2)26(33)29-27(3,4)5)25(32)12-9-15-31(37(7,34)35)22-13-14-24(36-6)23(28)17-22/h8,10-11,13-14,16-17,20H,9,12,15,18H2,1-7H3,(H,29,33)/t20-/m1/s1.
What are the key properties of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 552.14 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125071629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).