[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate

C39H50F3IN6O5 — CID 86271265

IUPAC[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate
SMILESC[C@H](OC(=O)NCCCCCCNC(=O)CI)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C39H50F3IN6O5/c1-26(54-39(52)46-16-8-3-2-7-15-45-35(50)20-43)38(51)49(24-29-21-44-22-33(29)42)36(28-13-17-53-18-14-28)37-47-34(31-19-30(40)11-12-32(31)41)25-48(37)23-27-9-5-4-6-10-27/h4-6,9-12,19,25-26,28-29,33,36,44H,2-3,7-8,13-18,20-24H2,1H3,(H,45,50)(H,46,52)/t26-,29-,33-,36+/m0/s1
InChIKeyIJSYTZSIFLFROT-GFCKMJFLSA-N
MW866.76 g/mol
LogP5.96
Rot. Bonds18

About [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate

[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate (PubChem CID 86271265) has the molecular formula C39H50F3IN6O5 and a molecular weight of 866.76 g/mol. Its IUPAC name is [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate
PubChem CID86271265
Molecular FormulaC39H50F3IN6O5
Molecular Weight866.76 g/mol
Exact Mass866.28
IUPAC Name[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate
SMILESC[C@H](OC(=O)NCCCCCCNC(=O)CI)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C39H50F3IN6O5/c1-26(54-39(52)46-16-8-3-2-7-15-45-35(50)20-43)38(51)49(24-29-21-44-22-33(29)42)36(28-13-17-53-18-14-28)37-47-34(31-19-30(40)11-12-32(31)41)25-48(37)23-27-9-5-4-6-10-27/h4-6,9-12,19,25-26,28-29,33,36,44H,2-3,7-8,13-18,20-24H2,1H3,(H,45,50)(H,46,52)/t26-,29-,33-,36+/m0/s1
InChIKeyIJSYTZSIFLFROT-GFCKMJFLSA-N
XLogP5.96
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.76
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate?
The IUPAC name of [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate (CID 86271265) is [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate.
What is the SMILES notation for [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate?
The canonical SMILES for [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate is C[C@H](OC(=O)NCCCCCCNC(=O)CI)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.
What is the InChIKey of [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate?
The InChIKey is IJSYTZSIFLFROT-GFCKMJFLSA-N. The full InChI is InChI=1S/C39H50F3IN6O5/c1-26(54-39(52)46-16-8-3-2-7-15-45-35(50)20-43)38(51)49(24-29-21-44-22-33(29)42)36(28-13-17-53-18-14-28)37-47-34(31-19-30(40)11-12-32(31)41)25-48(37)23-27-9-5-4-6-10-27/h4-6,9-12,19,25-26,28-29,33,36,44H,2-3,7-8,13-18,20-24H2,1H3,(H,45,50)(H,46,52)/t26-,29-,33-,36+/m0/s1.
What are the key properties of [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate?
[(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate has a molecular weight of 866.76 g/mol, XLogP of 5.96, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]amino]-1-oxopropan-2-yl] N-[6-[(2-iodoacetyl)amino]hexyl]carbamate is sourced from PubChem (CID 86271265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).