methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate

C32H36N4O5 — CID 56658398

IUPACmethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC(=O)CN2CCCC2)cc1
InChIInChI=1S/C32H36N4O5/c1-41-32(40)28(21-24-12-6-3-7-13-24)35-31(39)27(20-23-10-4-2-5-11-23)34-30(38)25-14-16-26(17-15-25)33-29(37)22-36-18-8-9-19-36/h2-7,10-17,27-28H,8-9,18-22H2,1H3,(H,33,37)(H,34,38)(H,35,39)/t27-,28-/m0/s1
InChIKeyXISTYRGCYMATJS-NSOVKSMOSA-N
MW556.66 g/mol
LogP2.96
Rot. Bonds12

About methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate (PubChem CID 56658398) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate
PubChem CID56658398
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Namemethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC(=O)CN2CCCC2)cc1
InChIInChI=1S/C32H36N4O5/c1-41-32(40)28(21-24-12-6-3-7-13-24)35-31(39)27(20-23-10-4-2-5-11-23)34-30(38)25-14-16-26(17-15-25)33-29(37)22-36-18-8-9-19-36/h2-7,10-17,27-28H,8-9,18-22H2,1H3,(H,33,37)(H,34,38)(H,35,39)/t27-,28-/m0/s1
InChIKeyXISTYRGCYMATJS-NSOVKSMOSA-N
XLogP2.96
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate (CID 56658398) is methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC(=O)CN2CCCC2)cc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate?
The InChIKey is XISTYRGCYMATJS-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-41-32(40)28(21-24-12-6-3-7-13-24)35-31(39)27(20-23-10-4-2-5-11-23)34-30(38)25-14-16-26(17-15-25)33-29(37)22-36-18-8-9-19-36/h2-7,10-17,27-28H,8-9,18-22H2,1H3,(H,33,37)(H,34,38)(H,35,39)/t27-,28-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate has a molecular weight of 556.66 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 56658398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).