(2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C56H84N10O10S2 — CID 25074060

About (2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 25074060) has the molecular formula C56H84N10O10S2 and a molecular weight of 1121.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(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-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 25074060
• Molecular Formula: C56H84N10O10S2
• Molecular Weight: 1121.48 g/mol
• Exact Mass: 1120.58
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(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)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
• InChI: InChI=1S/C56H84N10O10S2/c1-39(57-9)51(69)61-49(55(3,4)5)53(71)65-31-17-23-43(65)37-63(33-29-41-19-13-11-14-20-41)47(67)35-59-77(73,74)45-25-27-46(28-26-45)78(75,76)60-36-48(68)64(34-30-42-21-15-12-16-22-42)38-44-24-18-32-66(44)54(72)50(56(6,7)8)62-52(70)40(2)58-10/h11-16,19-22,25-28,39-40,43-44,49-50,57-60H,17-18,23-24,29-38H2,1-10H3,(H,61,69)(H,62,70)/t39-,40-,43-,44+,49+,50+/m0/s1
• InChIKey: SBXIMBRMVYJFIO-XVNCPYCNSA-N
• XLogP: 2.65
• TPSA: 255.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.48
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(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-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 25074060) is (2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(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-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(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-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(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)C(=O)CNS(=O)(=O)c1ccc(S(=O)(=O)NCC(=O)N(CCc2ccccc2)C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is SBXIMBRMVYJFIO-XVNCPYCNSA-N. The full InChI is InChI=1S/C56H84N10O10S2/c1-39(57-9)51(69)61-49(55(3,4)5)53(71)65-31-17-23-43(65)37-63(33-29-41-19-13-11-14-20-41)47(67)35-59-77(73,74)45-25-27-46(28-26-45)78(75,76)60-36-48(68)64(34-30-42-21-15-12-16-22-42)38-44-24-18-32-66(44)54(72)50(56(6,7)8)62-52(70)40(2)58-10/h11-16,19-22,25-28,39-40,43-44,49-50,57-60H,17-18,23-24,29-38H2,1-10H3,(H,61,69)(H,62,70)/t39-,40-,43-,44+,49+,50+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 1121.48 g/mol, XLogP of 2.65, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25074060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).