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

C26H36ClN3O5S — CID 100565817

IUPACN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O5S/c1-6-19(2)28-26(32)20(3)29(18-21-9-11-22(27)12-10-21)25(31)8-7-17-30(36(5,33)34)23-13-15-24(35-4)16-14-23/h9-16,19-20H,6-8,17-18H2,1-5H3,(H,28,32)/t19-,20-/m1/s1
InChIKeyCZDSFZZMEQOHDU-WOJBJXKFSA-N
MW538.11 g/mol
LogP4.23
Rot. Bonds13

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

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100565817) has the molecular formula C26H36ClN3O5S and a molecular weight of 538.11 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID100565817
Molecular FormulaC26H36ClN3O5S
Molecular Weight538.11 g/mol
Exact Mass537.21
IUPAC NameN-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O5S/c1-6-19(2)28-26(32)20(3)29(18-21-9-11-22(27)12-10-21)25(31)8-7-17-30(36(5,33)34)23-13-15-24(35-4)16-14-23/h9-16,19-20H,6-8,17-18H2,1-5H3,(H,28,32)/t19-,20-/m1/s1
InChIKeyCZDSFZZMEQOHDU-WOJBJXKFSA-N
XLogP4.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.11
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125084417
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125084524
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561443
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132728430
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125112455
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125074356
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100617562
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125091898
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
CID 100563398
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]butanamide
CID 132744153
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100622232
N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125068543

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide (CID 100565817) is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is CZDSFZZMEQOHDU-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H36ClN3O5S/c1-6-19(2)28-26(32)20(3)29(18-21-9-11-22(27)12-10-21)25(31)8-7-17-30(36(5,33)34)23-13-15-24(35-4)16-14-23/h9-16,19-20H,6-8,17-18H2,1-5H3,(H,28,32)/t19-,20-/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 538.11 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100565817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).