(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

C55H78N8O8S2 — CID 89323387

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (PubChem CID 89323387) has the molecular formula C55H78N8O8S2 and a molecular weight of 1043.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
• PubChem CID: 89323387
• Molecular Formula: C55H78N8O8S2
• Molecular Weight: 1043.41 g/mol
• Exact Mass: 1042.54
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)S(=O)(=O)c1ccc2cc(S(=O)(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)ccc2c1)C(C)(C)C
• InChI: InChI=1S/C55H78N8O8S2/c1-38(56)50(64)58-48(54(3,4)5)52(66)62-30-16-22-44(62)36-60(32-28-40-18-12-10-13-19-40)72(68,69)46-26-24-43-35-47(27-25-42(43)34-46)73(70,71)61(33-29-41-20-14-11-15-21-41)37-45-23-17-31-63(45)53(67)49(55(6,7)8)59-51(65)39(2)57-9/h10-15,18-21,24-27,34-35,38-39,44-45,48-49,57H,16-17,22-23,28-33,36-37,56H2,1-9H3,(H,58,64)(H,59,65)/t38-,39-,44-,45-,48+,49+/m0/s1
• InChIKey: OOSGXIYLFRLPAB-ATYQBABFSA-N
• XLogP: 5.31
• TPSA: 211.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide (CID 89323387) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccccc1)S(=O)(=O)c1ccc2cc(S(=O)(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)ccc2c1)C(C)(C)C.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

The InChIKey is OOSGXIYLFRLPAB-ATYQBABFSA-N. The full InChI is InChI=1S/C55H78N8O8S2/c1-38(56)50(64)58-48(54(3,4)5)52(66)62-30-16-22-44(62)36-60(32-28-40-18-12-10-13-19-40)72(68,69)46-26-24-43-35-47(27-25-42(43)34-46)73(70,71)61(33-29-41-20-14-11-15-21-41)37-45-23-17-31-63(45)53(67)49(55(6,7)8)59-51(65)39(2)57-9/h10-15,18-21,24-27,34-35,38-39,44-45,48-49,57H,16-17,22-23,28-33,36-37,56H2,1-9H3,(H,58,64)(H,59,65)/t38-,39-,44-,45-,48+,49+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide?

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide has a molecular weight of 1043.41 g/mol, XLogP of 5.31, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]naphthalen-2-yl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 89323387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).