tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate

C49H63F2N5O10 — CID 58097610

IUPACtert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate
SMILESCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C49H63F2N5O10/c1-11-28(17-42(59)65-48(5,6)7)45(60)55-24-33(63-26(3)57)20-31(55)22-37-35-15-13-29(50)18-40(35)52-43(37)44-38(36-16-14-30(51)19-41(36)53-44)23-32-21-34(64-27(4)58)25-56(32)46(61)39(12-2)54-47(62)66-49(8,9)10/h13-16,18-19,28,31-34,39,52-53H,11-12,17,20-25H2,1-10H3,(H,54,62)/t28-,31+,32+,33+,34+,39+/m1/s1
InChIKeyRDWNJLXHJHZABN-FPLYYZRVSA-N
MW920.06 g/mol
LogP7.81
Rot. Bonds14

About tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate

tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 58097610) has the molecular formula C49H63F2N5O10 and a molecular weight of 920.06 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate
PubChem CID58097610
Molecular FormulaC49H63F2N5O10
Molecular Weight920.06 g/mol
Exact Mass919.45
IUPAC Nametert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate
SMILESCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)OC(C)(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C49H63F2N5O10/c1-11-28(17-42(59)65-48(5,6)7)45(60)55-24-33(63-26(3)57)20-31(55)22-37-35-15-13-29(50)18-40(35)52-43(37)44-38(36-16-14-30(51)19-41(36)53-44)23-32-21-34(64-27(4)58)25-56(32)46(61)39(12-2)54-47(62)66-49(8,9)10/h13-16,18-19,28,31-34,39,52-53H,11-12,17,20-25H2,1-10H3,(H,54,62)/t28-,31+,32+,33+,34+,39+/m1/s1
InChIKeyRDWNJLXHJHZABN-FPLYYZRVSA-N
XLogP7.81
TPSA189.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.06
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate?
The IUPAC name of tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate (CID 58097610) is tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate?
The canonical SMILES for tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate is CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(C)=O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](OC(C)=O)CN2C(=O)[C@H](CC)NC(=O)OC(C)(C)C)[nH]c2cc(F)ccc12.
What is the InChIKey of tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate?
The InChIKey is RDWNJLXHJHZABN-FPLYYZRVSA-N. The full InChI is InChI=1S/C49H63F2N5O10/c1-11-28(17-42(59)65-48(5,6)7)45(60)55-24-33(63-26(3)57)20-31(55)22-37-35-15-13-29(50)18-40(35)52-43(37)44-38(36-16-14-30(51)19-41(36)53-44)23-32-21-34(64-27(4)58)25-56(32)46(61)39(12-2)54-47(62)66-49(8,9)10/h13-16,18-19,28,31-34,39,52-53H,11-12,17,20-25H2,1-10H3,(H,54,62)/t28-,31+,32+,33+,34+,39+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate?
tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 920.06 g/mol, XLogP of 7.81, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 58097610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).