[(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate

C36H47F2N5O5 — CID 90458069

IUPAC[(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@@H]1CNC[C@H]1CN(C(=O)[C@H](C)O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C36H47F2N5O5/c1-3-4-8-15-40-36(46)48-32-20-39-19-27(32)22-43(35(45)24(2)44)33(26-13-16-47-17-14-26)34-41-31(29-18-28(37)11-12-30(29)38)23-42(34)21-25-9-6-5-7-10-25/h5-7,9-12,18,23-24,26-27,32-33,39,44H,3-4,8,13-17,19-22H2,1-2H3,(H,40,46)/t24-,27-,32+,33+/m0/s1
InChIKeyIHVSZHXQJIKLGB-VTQDICDJSA-N
MW667.80 g/mol
LogP5.06
Rot. Bonds14

About [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate

[(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate (PubChem CID 90458069) has the molecular formula C36H47F2N5O5 and a molecular weight of 667.80 g/mol. Its IUPAC name is [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate.

Molecular Properties

Compound Name[(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate
PubChem CID90458069
Molecular FormulaC36H47F2N5O5
Molecular Weight667.80 g/mol
Exact Mass667.35
IUPAC Name[(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@@H]1CNC[C@H]1CN(C(=O)[C@H](C)O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C36H47F2N5O5/c1-3-4-8-15-40-36(46)48-32-20-39-19-27(32)22-43(35(45)24(2)44)33(26-13-16-47-17-14-26)34-41-31(29-18-28(37)11-12-30(29)38)23-42(34)21-25-9-6-5-7-10-25/h5-7,9-12,18,23-24,26-27,32-33,39,44H,3-4,8,13-17,19-22H2,1-2H3,(H,40,46)/t24-,27-,32+,33+/m0/s1
InChIKeyIHVSZHXQJIKLGB-VTQDICDJSA-N
XLogP5.06
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate?
The IUPAC name of [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate (CID 90458069) is [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate.
What is the SMILES notation for [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate?
The canonical SMILES for [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate is CCCCCNC(=O)O[C@@H]1CNC[C@H]1CN(C(=O)[C@H](C)O)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.
What is the InChIKey of [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate?
The InChIKey is IHVSZHXQJIKLGB-VTQDICDJSA-N. The full InChI is InChI=1S/C36H47F2N5O5/c1-3-4-8-15-40-36(46)48-32-20-39-19-27(32)22-43(35(45)24(2)44)33(26-13-16-47-17-14-26)34-41-31(29-18-28(37)11-12-30(29)38)23-42(34)21-25-9-6-5-7-10-25/h5-7,9-12,18,23-24,26-27,32-33,39,44H,3-4,8,13-17,19-22H2,1-2H3,(H,40,46)/t24-,27-,32+,33+/m0/s1.
What are the key properties of [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate?
[(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate has a molecular weight of 667.80 g/mol, XLogP of 5.06, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]pyrrolidin-3-yl] N-pentylcarbamate is sourced from PubChem (CID 90458069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).