(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide

C29H42N2O4 — CID 122660055

IUPAC(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide
SMILESCC(C)[C@H](C(=O)NCOCCCCCOCNC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C29H42N2O4/c1-22(2)26(24-14-8-5-9-15-24)28(32)30-20-34-18-12-7-13-19-35-21-31-29(33)27(23(3)4)25-16-10-6-11-17-25/h5-6,8-11,14-17,22-23,26-27H,7,12-13,18-21H2,1-4H3,(H,30,32)(H,31,33)/t26-,27+
InChIKeyUZDRXFMKYFTBLL-MKPDMIMOSA-N
MW482.67 g/mol
LogP5.22
Rot. Bonds16

About (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide

(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide (PubChem CID 122660055) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide
PubChem CID122660055
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide
SMILESCC(C)[C@H](C(=O)NCOCCCCCOCNC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C29H42N2O4/c1-22(2)26(24-14-8-5-9-15-24)28(32)30-20-34-18-12-7-13-19-35-21-31-29(33)27(23(3)4)25-16-10-6-11-17-25/h5-6,8-11,14-17,22-23,26-27H,7,12-13,18-21H2,1-4H3,(H,30,32)(H,31,33)/t26-,27+
InChIKeyUZDRXFMKYFTBLL-MKPDMIMOSA-N
XLogP5.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-N-[2-[2-[[(2S)-3-methyl-2-phenylbutanoyl]amino]ethoxy]ethyl]-2-phenylbutanamide
CID 122660054
3,3-dimethyl-N-[2-[2-[(3-methyl-2-phenylbutanoyl)amino]ethoxy]ethyl]-2-phenylbutanamide
CID 122660037
(5R)-6-methyl-1-[2-[2-[(5S)-6-methyl-4-oxo-5-phenylheptoxy]ethoxy]ethoxy]-5-phenylheptan-4-one
CID 161483364
N-(2-hydroxy-3-phenylpropyl)-3-methyl-2-phenylbutanamide
CID 111477366
(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid
CID 119942798
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methyl-2-phenylbutanamide
CID 120948957
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
3-methyl-2-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391045
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
N-[3-(furan-2-ylmethoxy)propyl]-3-methyl-2-phenylpentanamide
CID 78835063
3-methyl-N-(2-phenoxyethyl)-2-phenylpentanamide
CID 112794606

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide?
The IUPAC name of (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide (CID 122660055) is (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide is CC(C)[C@H](C(=O)NCOCCCCCOCNC(=O)[C@@H](c1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide?
The InChIKey is UZDRXFMKYFTBLL-MKPDMIMOSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-22(2)26(24-14-8-5-9-15-24)28(32)30-20-34-18-12-7-13-19-35-21-31-29(33)27(23(3)4)25-16-10-6-11-17-25/h5-6,8-11,14-17,22-23,26-27H,7,12-13,18-21H2,1-4H3,(H,30,32)(H,31,33)/t26-,27+.
What are the key properties of (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide?
(2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide has a molecular weight of 482.67 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[5-[[[(2R)-3-methyl-2-phenylbutanoyl]amino]methoxy]pentoxymethyl]-2-phenylbutanamide is sourced from PubChem (CID 122660055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).