(2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C56H76F2N8O6 — CID 45381787

About (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 45381787) has the molecular formula C56H76F2N8O6 and a molecular weight of 995.27 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 45381787
• Molecular Formula: C56H76F2N8O6
• Molecular Weight: 995.27 g/mol
• Exact Mass: 994.59
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1Cc1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c4ccc(F)cc4n3CCO)cc2)n(CCO)c2cc(F)ccc12)C(C)(C)C
• InChI: InChI=1S/C56H76F2N8O6/c1-33(59-9)51(69)61-49(55(3,4)5)53(71)63-23-11-13-39(63)31-43-41-21-19-37(57)29-45(41)65(25-27-67)47(43)35-15-17-36(18-16-35)48-44(42-22-20-38(58)30-46(42)66(48)26-28-68)32-40-14-12-24-64(40)54(72)50(56(6,7)8)62-52(70)34(2)60-10/h15-22,29-30,33-34,39-40,49-50,59-60,67-68H,11-14,23-28,31-32H2,1-10H3,(H,61,69)(H,62,70)/t33-,34-,39-,40+,49+,50+/m0/s1
• InChIKey: DNAFOAIJPWMRNH-RAQZASCISA-N
• XLogP: 6.54
• TPSA: 173.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.27
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 45381787) is (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1Cc1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c4ccc(F)cc4n3CCO)cc2)n(CCO)c2cc(F)ccc12)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is DNAFOAIJPWMRNH-RAQZASCISA-N. The full InChI is InChI=1S/C56H76F2N8O6/c1-33(59-9)51(69)61-49(55(3,4)5)53(71)63-23-11-13-39(63)31-43-41-21-19-37(57)29-45(41)65(25-27-67)47(43)35-15-17-36(18-16-35)48-44(42-22-20-38(58)30-46(42)66(48)26-28-68)32-40-14-12-24-64(40)54(72)50(56(6,7)8)62-52(70)34(2)60-10/h15-22,29-30,33-34,39-40,49-50,59-60,67-68H,11-14,23-28,31-32H2,1-10H3,(H,61,69)(H,62,70)/t33-,34-,39-,40+,49+,50+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 995.27 g/mol, XLogP of 6.54, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 45381787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).