(2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

C63H89N7O10S2 — CID 149465386

About (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 149465386) has the molecular formula C63H89N7O10S2 and a molecular weight of 1168.58 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
• PubChem CID: 149465386
• Molecular Formula: C63H89N7O10S2
• Molecular Weight: 1168.58 g/mol
• Exact Mass: 1167.61
• IUPAC Name: (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2cc(S(=O)(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)ccc2c1)C(C)(C)C
• InChI: InChI=1S/C63H89N7O10S2/c1-11-44(2)59(74)66-58(63(7,8)9)61(76)70-34-19-25-51(70)42-67(35-30-46-20-14-12-15-21-46)56(72)32-37-81(77,78)52-28-26-49-39-53(29-27-48(49)38-52)82(79,80)65-41-57(73)68(36-31-47-22-16-13-17-23-47)43-50-24-18-33-69(50)60(75)54(62(4,5)6)40-55(71)45(3)64-10/h12-17,20-23,26-29,38-39,44-45,50-51,54,58,64-65H,11,18-19,24-25,30-37,40-43H2,1-10H3,(H,66,74)/t44-,45+,50+,51?,54-,58-/m1/s1
• InChIKey: ZAHYEWHZZGLIRR-SSJGLAJFSA-N
• XLogP: 7.21
• TPSA: 219.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.58
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 149465386) is (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)CCS(=O)(=O)c1ccc2cc(S(=O)(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3CCCN3C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)(C)C)ccc2c1)C(C)(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?

The InChIKey is ZAHYEWHZZGLIRR-SSJGLAJFSA-N. The full InChI is InChI=1S/C63H89N7O10S2/c1-11-44(2)59(74)66-58(63(7,8)9)61(76)70-34-19-25-51(70)42-67(35-30-46-20-14-12-15-21-46)56(72)32-37-81(77,78)52-28-26-49-39-53(29-27-48(49)38-52)82(79,80)65-41-57(73)68(36-31-47-22-16-13-17-23-47)43-50-24-18-33-69(50)60(75)54(62(4,5)6)40-55(71)45(3)64-10/h12-17,20-23,26-29,38-39,44-45,50-51,54,58,64-65H,11,18-19,24-25,30-37,40-43H2,1-10H3,(H,66,74)/t44-,45+,50+,51?,54-,58-/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?

(2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 1168.58 g/mol, XLogP of 7.21, 27 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[2-[[3-[6-[[2-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]naphthalen-2-yl]sulfonylpropanoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 149465386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).