N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide

C25H33ClN2O3 — CID 100537630

IUPACN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O3/c1-5-19(3)27-25(30)20(4)28(17-21-9-6-8-18(2)16-21)24(29)10-7-15-31-23-13-11-22(26)12-14-23/h6,8-9,11-14,16,19-20H,5,7,10,15,17H2,1-4H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyUFSXNPMYOZNSSH-PMACEKPBSA-N
MW445.00 g/mol
LogP5.14
Rot. Bonds11

About N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 100537630) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide
PubChem CID100537630
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC NameN-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O3/c1-5-19(3)27-25(30)20(4)28(17-21-9-6-8-18(2)16-21)24(29)10-7-15-31-23-13-11-22(26)12-14-23/h6,8-9,11-14,16,19-20H,5,7,10,15,17H2,1-4H3,(H,27,30)/t19-,20-/m0/s1
InChIKeyUFSXNPMYOZNSSH-PMACEKPBSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
CID 132707068
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100672825
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100563744
N-benzyl-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132707073
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100605624
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100529168
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-chlorophenyl)methyl]butanamide
CID 100555213
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132719336
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100580682
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 132660505
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 100580642
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 100567090

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide (CID 100537630) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is UFSXNPMYOZNSSH-PMACEKPBSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-5-19(3)27-25(30)20(4)28(17-21-9-6-8-18(2)16-21)24(29)10-7-15-31-23-13-11-22(26)12-14-23/h6,8-9,11-14,16,19-20H,5,7,10,15,17H2,1-4H3,(H,27,30)/t19-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide?
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 445.00 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 100537630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).