N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide

C26H36N2O5 — CID 100618177

IUPACN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C26H36N2O5/c1-6-19(2)27-26(30)20(3)28(18-21-9-11-22(31-4)12-10-21)25(29)8-7-17-33-24-15-13-23(32-5)14-16-24/h9-16,19-20H,6-8,17-18H2,1-5H3,(H,27,30)/t19-,20+/m1/s1
InChIKeyCBDGGDDUNQHIKL-UXHICEINSA-N
MW456.58 g/mol
LogP4.19
Rot. Bonds13

About N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 100618177) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID100618177
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C26H36N2O5/c1-6-19(2)27-26(30)20(3)28(18-21-9-11-22(31-4)12-10-21)25(29)8-7-17-33-24-15-13-23(32-5)14-16-24/h9-16,19-20H,6-8,17-18H2,1-5H3,(H,27,30)/t19-,20+/m1/s1
InChIKeyCBDGGDDUNQHIKL-UXHICEINSA-N
XLogP4.19
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-(4-methoxyphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 132714191
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100563744
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100588328
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100605624
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100719038
N-benzyl-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132707073
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-phenoxybutanamide
CID 132707069
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100624094
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132723660
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100620913
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 100623031
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]propanamide
CID 100617327

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide (CID 100618177) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is CBDGGDDUNQHIKL-UXHICEINSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-6-19(2)27-26(30)20(3)28(18-21-9-11-22(31-4)12-10-21)25(29)8-7-17-33-24-15-13-23(32-5)14-16-24/h9-16,19-20H,6-8,17-18H2,1-5H3,(H,27,30)/t19-,20+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide?
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 456.58 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 100618177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).