(2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C48H68F2N8O6 — CID 54764036

About (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 54764036) has the molecular formula C48H68F2N8O6 and a molecular weight of 891.12 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 54764036
• Molecular Formula: C48H68F2N8O6
• Molecular Weight: 891.12 g/mol
• Exact Mass: 890.52
• IUPAC Name: (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](OC)[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@H]2[C@H](OC)CCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[nH]c2cc(F)ccc12)C(C)(C)C
• InChI: InChI=1S/C48H68F2N8O6/c1-25(51-9)43(59)55-41(47(3,4)5)45(61)57-19-17-37(63-11)35(57)23-31-29-15-13-27(49)21-33(29)53-39(31)40-32(30-16-14-28(50)22-34(30)54-40)24-36-38(64-12)18-20-58(36)46(62)42(48(6,7)8)56-44(60)26(2)52-10/h13-16,21-22,25-26,35-38,41-42,51-54H,17-20,23-24H2,1-12H3,(H,55,59)(H,56,60)/t25-,26-,35-,36+,37+,38+,41+,42+/m0/s1
• InChIKey: QJQVGCRKTIKGQO-MITUFNMHSA-N
• XLogP: 5.19
• TPSA: 172.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.12
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 54764036) is (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H](OC)[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@H]2[C@H](OC)CCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[nH]c2cc(F)ccc12)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is QJQVGCRKTIKGQO-MITUFNMHSA-N. The full InChI is InChI=1S/C48H68F2N8O6/c1-25(51-9)43(59)55-41(47(3,4)5)45(61)57-19-17-37(63-11)35(57)23-31-29-15-13-27(49)21-33(29)53-39(31)40-32(30-16-14-28(50)22-34(30)54-40)24-36-38(64-12)18-20-58(36)46(62)42(48(6,7)8)56-44(60)26(2)52-10/h13-16,21-22,25-26,35-38,41-42,51-54H,17-20,23-24H2,1-12H3,(H,55,59)(H,56,60)/t25-,26-,35-,36+,37+,38+,41+,42+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 891.12 g/mol, XLogP of 5.19, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S,3R)-2-[[2-[3-[[(2R,3R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methoxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-3-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 54764036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).