(2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

C40H56F2N8O14 — CID 167600250

IUPAC(2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
SMILESCNC(=O)[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)COCCOCCC(=O)NCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2
InChIInChI=1S/C40H56F2N8O14/c1-44-38(61)27(5-6-31(54)46-16-29(52)35(58)36(59)30(53)19-51)47-33(56)20-64-10-9-63-8-7-32(55)45-15-22-3-2-4-23-17-49(18-26(22)23)34(57)12-24-11-28(48-37(24)60)39(62)50-21-40(41,42)13-25(50)14-43/h2-4,24-25,27-30,35-36,51-53,58-59H,5-13,15-21H2,1H3,(H,44,61)(H,45,55)(H,46,54)(H,47,56)(H,48,60)/t24-,25-,27+,28-,29-,30+,35+,36+/m0/s1
InChIKeyGKRRHGHZJXJGPS-QRVNMSKSSA-N
MW910.93 g/mol
LogP-4.21
Rot. Bonds24

About (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 167600250) has the molecular formula C40H56F2N8O14 and a molecular weight of 910.93 g/mol. Its IUPAC name is (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

Compound Name(2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
PubChem CID167600250
Molecular FormulaC40H56F2N8O14
Molecular Weight910.93 g/mol
Exact Mass910.39
IUPAC Name(2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
SMILESCNC(=O)[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)COCCOCCC(=O)NCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2
InChIInChI=1S/C40H56F2N8O14/c1-44-38(61)27(5-6-31(54)46-16-29(52)35(58)36(59)30(53)19-51)47-33(56)20-64-10-9-63-8-7-32(55)45-15-22-3-2-4-23-17-49(18-26(22)23)34(57)12-24-11-28(48-37(24)60)39(62)50-21-40(41,42)13-25(50)14-43/h2-4,24-25,27-30,35-36,51-53,58-59H,5-13,15-21H2,1H3,(H,44,61)(H,45,55)(H,46,54)(H,47,56)(H,48,60)/t24-,25-,27+,28-,29-,30+,35+,36+/m0/s1
InChIKeyGKRRHGHZJXJGPS-QRVNMSKSSA-N
XLogP-4.21
TPSA329.52 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.93
LogP ≤ 5-4.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?
The IUPAC name of (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 167600250) is (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.
What is the SMILES notation for (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?
The canonical SMILES for (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CNC(=O)[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)COCCOCCC(=O)NCc1cccc2c1CN(C(=O)C[C@@H]1C[C@@H](C(=O)N3CC(F)(F)C[C@H]3C#N)NC1=O)C2.
What is the InChIKey of (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?
The InChIKey is GKRRHGHZJXJGPS-QRVNMSKSSA-N. The full InChI is InChI=1S/C40H56F2N8O14/c1-44-38(61)27(5-6-31(54)46-16-29(52)35(58)36(59)30(53)19-51)47-33(56)20-64-10-9-63-8-7-32(55)45-15-22-3-2-4-23-17-49(18-26(22)23)34(57)12-24-11-28(48-37(24)60)39(62)50-21-40(41,42)13-25(50)14-43/h2-4,24-25,27-30,35-36,51-53,58-59H,5-13,15-21H2,1H3,(H,44,61)(H,45,55)(H,46,54)(H,47,56)(H,48,60)/t24-,25-,27+,28-,29-,30+,35+,36+/m0/s1.
What are the key properties of (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?
(2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 910.93 g/mol, XLogP of -4.21, 24 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-[3-[[2-[2-[(3S,5S)-5-[(2S)-2-cyano-4,4-difluoropyrrolidine-1-carbonyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]methylamino]-3-oxopropoxy]ethoxy]acetyl]amino]-N-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 167600250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).