(2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide

C33H41N3O4 — CID 155229902

IUPAC(2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC[C@H](C)c1ccccc1)C(=O)COc1ccccc1
InChIInChI=1S/C33H41N3O4/c1-24(2)19-29(31(37)23-40-28-17-11-6-12-18-28)36-33(39)30(20-26-13-7-4-8-14-26)35-32(38)22-34-21-25(3)27-15-9-5-10-16-27/h4-18,24-25,29-30,34H,19-23H2,1-3H3,(H,35,38)(H,36,39)/t25-,29+,30+/m0/s1
InChIKeyKYWYWLUUWXUJNQ-AWJLRTIGSA-N
MW543.71 g/mol
LogP4.29
Rot. Bonds16

About (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide

(2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide (PubChem CID 155229902) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide
PubChem CID155229902
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name(2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC[C@H](C)c1ccccc1)C(=O)COc1ccccc1
InChIInChI=1S/C33H41N3O4/c1-24(2)19-29(31(37)23-40-28-17-11-6-12-18-28)36-33(39)30(20-26-13-7-4-8-14-26)35-32(38)22-34-21-25(3)27-15-9-5-10-16-27/h4-18,24-25,29-30,34H,19-23H2,1-3H3,(H,35,38)(H,36,39)/t25-,29+,30+/m0/s1
InChIKeyKYWYWLUUWXUJNQ-AWJLRTIGSA-N
XLogP4.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide with MolForge

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Related Compounds

benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate
CID 168786751
4-amino-1-[6-amino-2-[[4-methyl-2-[[3-phenyl-2-[[2-(2-phenylpropylamino)acetyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]piperidine-4-carboxylic acid
CID 175022278
4-amino-1-[(2R)-6-amino-2-[[(2R)-4-methyl-2-[[3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid
CID 138528514
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
4-amino-1-[(2R)-7-amino-2-[[(2R)-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]heptanoyl]piperidine-4-carboxylic acid
CID 138642587
benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate
CID 157159592
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
ethyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 68817854
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide (CID 155229902) is (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC[C@H](C)c1ccccc1)C(=O)COc1ccccc1.
What is the InChIKey of (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide?
The InChIKey is KYWYWLUUWXUJNQ-AWJLRTIGSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-24(2)19-29(31(37)23-40-28-17-11-6-12-18-28)36-33(39)30(20-26-13-7-4-8-14-26)35-32(38)22-34-21-25(3)27-15-9-5-10-16-27/h4-18,24-25,29-30,34H,19-23H2,1-3H3,(H,35,38)(H,36,39)/t25-,29+,30+/m0/s1.
What are the key properties of (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide?
(2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide has a molecular weight of 543.71 g/mol, XLogP of 4.29, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide is sourced from PubChem (CID 155229902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).