(2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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

C45H61F2N9O4 — CID 138622533

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21
InChIInChI=1S/C45H61F2N9O4/c1-6-35(52-42(57)26(2)48-4)44(59)55-21-11-15-32(55)25-56-38-19-17-30(47)23-37(38)51-41(56)40-34(33-18-16-29(46)22-36(33)50-40)24-31-14-10-20-54(31)45(60)39(28-12-8-7-9-13-28)53-43(58)27(3)49-5/h16-19,22-23,26-28,31-32,35,39,48-50H,6-15,20-21,24-25H2,1-5H3,(H,52,57)(H,53,58)/t26-,27-,31-,32-,35-,39-/m0/s1
InChIKeyGINCLKUNUALUHH-JOBQYMPTSA-N
MW830.04 g/mol
LogP5.16
Rot. Bonds15

About (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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

(2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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 (PubChem CID 138622533) has the molecular formula C45H61F2N9O4 and a molecular weight of 830.04 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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
PubChem CID138622533
Molecular FormulaC45H61F2N9O4
Molecular Weight830.04 g/mol
Exact Mass829.48
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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
SMILESCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21
InChIInChI=1S/C45H61F2N9O4/c1-6-35(52-42(57)26(2)48-4)44(59)55-21-11-15-32(55)25-56-38-19-17-30(47)23-37(38)51-41(56)40-34(33-18-16-29(46)22-36(33)50-40)24-31-14-10-20-54(31)45(60)39(28-12-8-7-9-13-28)53-43(58)27(3)49-5/h16-19,22-23,26-28,31-32,35,39,48-50H,6-15,20-21,24-25H2,1-5H3,(H,52,57)(H,53,58)/t26-,27-,31-,32-,35-,39-/m0/s1
InChIKeyGINCLKUNUALUHH-JOBQYMPTSA-N
XLogP5.16
TPSA156.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.04
LogP ≤ 55.16
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'}

Analyze (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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 138622533) is (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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 is CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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?
The InChIKey is GINCLKUNUALUHH-JOBQYMPTSA-N. The full InChI is InChI=1S/C45H61F2N9O4/c1-6-35(52-42(57)26(2)48-4)44(59)55-21-11-15-32(55)25-56-38-19-17-30(47)23-37(38)51-41(56)40-34(33-18-16-29(46)22-36(33)50-40)24-31-14-10-20-54(31)45(60)39(28-12-8-7-9-13-28)53-43(58)27(3)49-5/h16-19,22-23,26-28,31-32,35,39,48-50H,6-15,20-21,24-25H2,1-5H3,(H,52,57)(H,53,58)/t26-,27-,31-,32-,35-,39-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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?
(2S)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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 has a molecular weight of 830.04 g/mol, XLogP of 5.16, 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-[(2S)-2-[[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]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 is sourced from PubChem (CID 138622533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).