(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C43H54F3N9O4 — CID 145388718

IUPAC(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2[C@H]3C=C[C@H]3CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C43H54F3N9O4/c1-7-32(51-40(56)22(3)47-5)42(58)53-20-27(46)15-28(53)18-31-30-13-10-25(44)16-34(30)49-38(31)39-50-35-17-26(45)11-14-36(35)54(39)21-37-29-12-9-24(29)19-55(37)43(59)33(8-2)52-41(57)23(4)48-6/h9-14,16-17,22-24,27-29,32-33,37,47-49H,7-8,15,18-21H2,1-6H3,(H,51,56)(H,52,57)/t22-,23-,24-,27-,28-,29-,32-,33-,37+/m0/s1
InChIKeyWYRVBLBKRIIILU-AAGPFOERSA-N
MW817.96 g/mol
LogP3.96
Rot. Bonds15

About (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 145388718) has the molecular formula C43H54F3N9O4 and a molecular weight of 817.96 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID145388718
Molecular FormulaC43H54F3N9O4
Molecular Weight817.96 g/mol
Exact Mass817.43
IUPAC Name(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2[C@H]3C=C[C@H]3CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12
InChIInChI=1S/C43H54F3N9O4/c1-7-32(51-40(56)22(3)47-5)42(58)53-20-27(46)15-28(53)18-31-30-13-10-25(44)16-34(30)49-38(31)39-50-35-17-26(45)11-14-36(35)54(39)21-37-29-12-9-24(29)19-55(37)43(59)33(8-2)52-41(57)23(4)48-6/h9-14,16-17,22-24,27-29,32-33,37,47-49H,7-8,15,18-21H2,1-6H3,(H,51,56)(H,52,57)/t22-,23-,24-,27-,28-,29-,32-,33-,37+/m0/s1
InChIKeyWYRVBLBKRIIILU-AAGPFOERSA-N
XLogP3.96
TPSA156.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.96
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 138622505
N-[1-[4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[(4-fluoro-1-formylpyrrolidin-2-yl)methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 145388656
(2S)-N-[(2S)-1-[(2R,4S)-2-[[2-[1-[[(2S,4S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 138622649
(2S)-N-[(2S)-1-[(2S)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 138622543
N-[1-[2-[[2-[3-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
CID 138622522
N-[1-cyclobutyl-2-[2-[[2-[1-[[1-[2-cyclobutyl-2-[2-(methylamino)propanoylamino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-5-fluorobenzimidazol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 138622555
(2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 138622554
2-amino-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-(2-aminobutanoyl)-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methylbutan-1-one
CID 138595937
(2S)-N-[(2S)-1-[(2S)-2-[[6-fluoro-2-[5-fluoro-1-[[(2S)-1-[3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
CID 138622501
(2R)-N-[(1S)-1-cyclopropyl-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-4-fluoro-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
CID 158420623
(2R)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 124932827
(2S)-N-[(2R)-1-[(4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-hydroxy-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 154814211

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 145388718) is (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2[C@H]3C=C[C@H]3CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12.
What is the InChIKey of (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is WYRVBLBKRIIILU-AAGPFOERSA-N. The full InChI is InChI=1S/C43H54F3N9O4/c1-7-32(51-40(56)22(3)47-5)42(58)53-20-27(46)15-28(53)18-31-30-13-10-25(44)16-34(30)49-38(31)39-50-35-17-26(45)11-14-36(35)54(39)21-37-29-12-9-24(29)19-55(37)43(59)33(8-2)52-41(57)23(4)48-6/h9-14,16-17,22-24,27-29,32-33,37,47-49H,7-8,15,18-21H2,1-6H3,(H,51,56)(H,52,57)/t22-,23-,24-,27-,28-,29-,32-,33-,37+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 817.96 g/mol, XLogP of 3.96, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2R,4S)-4-fluoro-2-[[6-fluoro-2-[5-fluoro-1-[[(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-azabicyclo[3.2.0]hept-6-en-2-yl]methyl]benzimidazol-2-yl]-1H-indol-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 145388718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).