benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate

C33H39N3O5 — CID 145189762

IUPACbenzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCCC(C)C(NC(=O)[C@H](CCc1ccccc1)NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H39N3O5/c1-3-24(2)30(36-31(38)28(34-23-37)20-19-25-13-7-4-8-14-25)32(39)35-29(21-26-15-9-5-10-16-26)33(40)41-22-27-17-11-6-12-18-27/h4-18,23-24,28-30H,3,19-22H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/t24?,28-,29-,30?/m0/s1
InChIKeyNTIZHPREWIAUDK-GICVFCHBSA-N
MW557.69 g/mol
LogP3.74
Rot. Bonds16

About benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 145189762) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID145189762
Molecular FormulaC33H39N3O5
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Namebenzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCCC(C)C(NC(=O)[C@H](CCc1ccccc1)NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H39N3O5/c1-3-24(2)30(36-31(38)28(34-23-37)20-19-25-13-7-4-8-14-25)32(39)35-29(21-26-15-9-5-10-16-26)33(40)41-22-27-17-11-6-12-18-27/h4-18,23-24,28-30H,3,19-22H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/t24?,28-,29-,30?/m0/s1
InChIKeyNTIZHPREWIAUDK-GICVFCHBSA-N
XLogP3.74
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18307641
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
[(2R,3S)-3-[[(2S)-2-formamido-5-methylhex-5-enoyl]amino]-4-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-oxobutan-2-yl] (2S)-3-methyl-2-(methylamino)pentanoate;2-methylpropane
CID 144603881
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18306127
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 11843768
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate (CID 145189762) is benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate is CCC(C)C(NC(=O)[C@H](CCc1ccccc1)NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is NTIZHPREWIAUDK-GICVFCHBSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-3-24(2)30(36-31(38)28(34-23-37)20-19-25-13-7-4-8-14-25)32(39)35-29(21-26-15-9-5-10-16-26)33(40)41-22-27-17-11-6-12-18-27/h4-18,23-24,28-30H,3,19-22H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)/t24?,28-,29-,30?/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 557.69 g/mol, XLogP of 3.74, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 145189762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).