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

C52H78N8O8S2 — CID 25071883

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

(2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 25071883) has the molecular formula C52H78N8O8S2 and a molecular weight of 1007.38 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 25071883
• Molecular Formula: C52H78N8O8S2
• Molecular Weight: 1007.38 g/mol
• Exact Mass: 1006.54
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]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]1CN(CCc1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C52H78N8O8S2/c1-37(53-9)47(61)55-45(51(3,4)5)49(63)59-30-18-24-41(59)35-57(32-28-39-20-13-11-14-21-39)69(65,66)43-26-17-27-44(34-43)70(67,68)58(33-29-40-22-15-12-16-23-40)36-42-25-19-31-60(42)50(64)46(52(6,7)8)56-48(62)38(2)54-10/h11-17,20-23,26-27,34,37-38,41-42,45-46,53-54H,18-19,24-25,28-33,35-36H2,1-10H3,(H,55,61)(H,56,62)/t37-,38-,41-,42-,45+,46+/m0/s1
• InChIKey: LHXZCYFKTCZCNO-ZNVBYMPYSA-N
• XLogP: 4.41
• TPSA: 197.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1007.38
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 25071883) is (2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]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-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]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]1CN(CCc1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1)C(C)(C)C.

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

The InChIKey is LHXZCYFKTCZCNO-ZNVBYMPYSA-N. The full InChI is InChI=1S/C52H78N8O8S2/c1-37(53-9)47(61)55-45(51(3,4)5)49(63)59-30-18-24-41(59)35-57(32-28-39-20-13-11-14-21-39)69(65,66)43-26-17-27-44(34-43)70(67,68)58(33-29-40-22-15-12-16-23-40)36-42-25-19-31-60(42)50(64)46(52(6,7)8)56-48(62)38(2)54-10/h11-17,20-23,26-27,34,37-38,41-42,45-46,53-54H,18-19,24-25,28-33,35-36H2,1-10H3,(H,55,61)(H,56,62)/t37-,38-,41-,42-,45+,46+/m0/s1.

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

(2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 1007.38 g/mol, XLogP of 4.41, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25071883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).