benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate

C37H46FN3O6 — CID 59620483

IUPACbenzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C37H46FN3O6/c1-3-26-13-7-14-28(23-26)34-30(16-8-17-31(34)38)37(45,20-10-21-40-36(44)46-2)29-15-9-22-41(24-29)33(42)19-18-32(39)35(43)47-25-27-11-5-4-6-12-27/h4-8,11-14,16-17,23,29,32,45H,3,9-10,15,18-22,24-25,39H2,1-2H3,(H,40,44)/t29-,32+,37?/m1/s1
InChIKeyCOOPGZYSULILTI-QQAOMCSCSA-N
MW647.79 g/mol
LogP5.47
Rot. Bonds14

About benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate

benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate (PubChem CID 59620483) has the molecular formula C37H46FN3O6 and a molecular weight of 647.79 g/mol. Its IUPAC name is benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate
PubChem CID59620483
Molecular FormulaC37H46FN3O6
Molecular Weight647.79 g/mol
Exact Mass647.34
IUPAC Namebenzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C37H46FN3O6/c1-3-26-13-7-14-28(23-26)34-30(16-8-17-31(34)38)37(45,20-10-21-40-36(44)46-2)29-15-9-22-41(24-29)33(42)19-18-32(39)35(43)47-25-27-11-5-4-6-12-27/h4-8,11-14,16-17,23,29,32,45H,3,9-10,15,18-22,24-25,39H2,1-2H3,(H,40,44)/t29-,32+,37?/m1/s1
InChIKeyCOOPGZYSULILTI-QQAOMCSCSA-N
XLogP5.47
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate (CID 59620483) is benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)OCc3ccccc3)C2)c1.
What is the InChIKey of benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate?
The InChIKey is COOPGZYSULILTI-QQAOMCSCSA-N. The full InChI is InChI=1S/C37H46FN3O6/c1-3-26-13-7-14-28(23-26)34-30(16-8-17-31(34)38)37(45,20-10-21-40-36(44)46-2)29-15-9-22-41(24-29)33(42)19-18-32(39)35(43)47-25-27-11-5-4-6-12-27/h4-8,11-14,16-17,23,29,32,45H,3,9-10,15,18-22,24-25,39H2,1-2H3,(H,40,44)/t29-,32+,37?/m1/s1.
What are the key properties of benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate?
benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate has a molecular weight of 647.79 g/mol, XLogP of 5.47, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 59620483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).