benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate

C31H40N4O5 — CID 131715914

IUPACbenzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCN(CC(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C31H40N4O5/c1-34(31(39)35-19-11-18-27(35)29(37)40-22-24-14-7-3-8-15-24)21-28(36)26(20-23-12-5-2-6-13-23)33-30(38)32-25-16-9-4-10-17-25/h2-3,5-8,12-15,25-27H,4,9-11,16-22H2,1H3,(H2,32,33,38)/t26-,27-/m0/s1
InChIKeyWHJKFSRLZIZAQP-SVBPBHIXSA-N
MW548.68 g/mol
LogP4.06
Rot. Bonds10

About benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate (PubChem CID 131715914) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate
PubChem CID131715914
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC Namebenzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCN(CC(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C31H40N4O5/c1-34(31(39)35-19-11-18-27(35)29(37)40-22-24-14-7-3-8-15-24)21-28(36)26(20-23-12-5-2-6-13-23)33-30(38)32-25-16-9-4-10-17-25/h2-3,5-8,12-15,25-27H,4,9-11,16-22H2,1H3,(H2,32,33,38)/t26-,27-/m0/s1
InChIKeyWHJKFSRLZIZAQP-SVBPBHIXSA-N
XLogP4.06
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

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CID 58726225
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CID 162304517
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CID 68786469
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate (CID 131715914) is benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate is CN(CC(=O)[C@H](Cc1ccccc1)NC(=O)NC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is WHJKFSRLZIZAQP-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-34(31(39)35-19-11-18-27(35)29(37)40-22-24-14-7-3-8-15-24)21-28(36)26(20-23-12-5-2-6-13-23)33-30(38)32-25-16-9-4-10-17-25/h2-3,5-8,12-15,25-27H,4,9-11,16-22H2,1H3,(H2,32,33,38)/t26-,27-/m0/s1.
What are the key properties of benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 131715914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).