benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate

C36H36N2O3 — CID 59958820

IUPACbenzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate
SMILESC=CCC(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C36H36N2O3/c1-4-15-32(34(39)37-33(25(2)3)35(40)41-24-26-16-7-5-8-17-26)38-36(27-18-9-6-10-19-27)30-22-13-11-20-28(30)29-21-12-14-23-31(29)36/h4-14,16-23,25,32-33,38H,1,15,24H2,2-3H3,(H,37,39)/t32?,33-/m0/s1
InChIKeyFJRLKJSFZUQHRP-OBOZPERJSA-N
MW544.70 g/mol
LogP6.38
Rot. Bonds11

About benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate

benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate (PubChem CID 59958820) has the molecular formula C36H36N2O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate
PubChem CID59958820
Molecular FormulaC36H36N2O3
Molecular Weight544.70 g/mol
Exact Mass544.27
IUPAC Namebenzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate
SMILESC=CCC(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C36H36N2O3/c1-4-15-32(34(39)37-33(25(2)3)35(40)41-24-26-16-7-5-8-17-26)38-36(27-18-9-6-10-19-27)30-22-13-11-20-28(30)29-21-12-14-23-31(29)36/h4-14,16-23,25,32-33,38H,1,15,24H2,2-3H3,(H,37,39)/t32?,33-/m0/s1
InChIKeyFJRLKJSFZUQHRP-OBOZPERJSA-N
XLogP6.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate (CID 59958820) is benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate is C=CCC(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate?
The InChIKey is FJRLKJSFZUQHRP-OBOZPERJSA-N. The full InChI is InChI=1S/C36H36N2O3/c1-4-15-32(34(39)37-33(25(2)3)35(40)41-24-26-16-7-5-8-17-26)38-36(27-18-9-6-10-19-27)30-22-13-11-20-28(30)29-21-12-14-23-31(29)36/h4-14,16-23,25,32-33,38H,1,15,24H2,2-3H3,(H,37,39)/t32?,33-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate?
benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate has a molecular weight of 544.70 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate is sourced from PubChem (CID 59958820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).