(2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

C59H59N9O3 — CID 155557485

IUPAC(2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](c1ccccc1)N1CCCC1)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCC5)[nH]4)ccc32)[nH]1
InChIInChI=1S/C59H59N9O3/c69-57(53(64-28-10-11-29-64)39-16-4-1-5-17-39)66-32-14-22-49(66)55-60-37-46(62-55)42-25-27-48-44(34-42)35-51-45-26-24-43(36-52(45)71-59(68(48)51)41-20-8-3-9-21-41)47-38-61-56(63-47)50-23-15-33-67(50)58(70)54(65-30-12-13-31-65)40-18-6-2-7-19-40/h1-9,16-21,24-27,34-38,49-50,53-54,59H,10-15,22-23,28-33H2,(H,60,62)(H,61,63)/t49-,50-,53+,54+,59-/m0/s1
InChIKeyYDEWYCQIPKMZFB-YHJSYAPHSA-N
MW942.18 g/mol
LogP11.03
Rot. Bonds11

About (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

(2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 155557485) has the molecular formula C59H59N9O3 and a molecular weight of 942.18 g/mol. Its IUPAC name is (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID155557485
Molecular FormulaC59H59N9O3
Molecular Weight942.18 g/mol
Exact Mass941.47
IUPAC Name(2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C([C@@H](c1ccccc1)N1CCCC1)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCC5)[nH]4)ccc32)[nH]1
InChIInChI=1S/C59H59N9O3/c69-57(53(64-28-10-11-29-64)39-16-4-1-5-17-39)66-32-14-22-49(66)55-60-37-46(62-55)42-25-27-48-44(34-42)35-51-45-26-24-43(36-52(45)71-59(68(48)51)41-20-8-3-9-21-41)47-38-61-56(63-47)50-23-15-33-67(50)58(70)54(65-30-12-13-31-65)40-18-6-2-7-19-40/h1-9,16-21,24-27,34-38,49-50,53-54,59H,10-15,22-23,28-33H2,(H,60,62)(H,61,63)/t49-,50-,53+,54+,59-/m0/s1
InChIKeyYDEWYCQIPKMZFB-YHJSYAPHSA-N
XLogP11.03
TPSA118.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.18
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 155557485) is (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is O=C([C@@H](c1ccccc1)N1CCCC1)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCCC5)[nH]4)ccc32)[nH]1.
What is the InChIKey of (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is YDEWYCQIPKMZFB-YHJSYAPHSA-N. The full InChI is InChI=1S/C59H59N9O3/c69-57(53(64-28-10-11-29-64)39-16-4-1-5-17-39)66-32-14-22-49(66)55-60-37-46(62-55)42-25-27-48-44(34-42)35-51-45-26-24-43(36-52(45)71-59(68(48)51)41-20-8-3-9-21-41)47-38-61-56(63-47)50-23-15-33-67(50)58(70)54(65-30-12-13-31-65)40-18-6-2-7-19-40/h1-9,16-21,24-27,34-38,49-50,53-54,59H,10-15,22-23,28-33H2,(H,60,62)(H,61,63)/t49-,50-,53+,54+,59-/m0/s1.
What are the key properties of (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
(2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 942.18 g/mol, XLogP of 11.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-1-[(2S)-2-[5-[(6S)-6-phenyl-3-[2-[(2S)-1-[(2R)-2-phenyl-2-pyrrolidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155557485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).