benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate

C33H39N3O4 — CID 168786751

IUPACbenzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate
SMILESC[C@@H](CNCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC1CC1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H39N3O4/c1-24(28-15-9-4-10-16-28)21-34-22-31(37)35-29(19-25-11-5-2-6-12-25)32(38)36-30(20-26-17-18-26)33(39)40-23-27-13-7-3-8-14-27/h2-16,24,26,29-30,34H,17-23H2,1H3,(H,35,37)(H,36,38)/t24-,29+,30+/m0/s1
InChIKeyGAYDFTFHXZDOQE-SICUDWHYSA-N
MW541.69 g/mol
LogP4.14
Rot. Bonds15

About benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate

benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate (PubChem CID 168786751) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate
PubChem CID168786751
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Namebenzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate
SMILESC[C@@H](CNCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC1CC1)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C33H39N3O4/c1-24(28-15-9-4-10-16-28)21-34-22-31(37)35-29(19-25-11-5-2-6-12-25)32(38)36-30(20-26-17-18-26)33(39)40-23-27-13-7-3-8-14-27/h2-16,24,26,29-30,34H,17-23H2,1H3,(H,35,37)(H,36,38)/t24-,29+,30+/m0/s1
InChIKeyGAYDFTFHXZDOQE-SICUDWHYSA-N
XLogP4.14
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3R)-5-methyl-2-oxo-1-phenoxyhexan-3-yl]-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanamide
CID 155229902
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
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benzyl (2R)-2-[[(2S)-2-benzyl-4-oxo-5-[[(2R)-2-phenylpropyl]amino]pentanoyl]amino]-4-methylpentanoate
CID 157159592
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
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CID 59709687
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
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CID 14367196
benzyl 3-(2-cyclopropylpropylamino)-2-methylpropanoate
CID 106484144
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
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
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate?
The IUPAC name of benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate (CID 168786751) is benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate is C[C@@H](CNCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC1CC1)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate?
The InChIKey is GAYDFTFHXZDOQE-SICUDWHYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-24(28-15-9-4-10-16-28)21-34-22-31(37)35-29(19-25-11-5-2-6-12-25)32(38)36-30(20-26-17-18-26)33(39)40-23-27-13-7-3-8-14-27/h2-16,24,26,29-30,34H,17-23H2,1H3,(H,35,37)(H,36,38)/t24-,29+,30+/m0/s1.
What are the key properties of benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate?
benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate has a molecular weight of 541.69 g/mol, XLogP of 4.14, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-cyclopropyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 168786751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).