1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide

C57H82FN9O7Si — CID 72950336

About 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide (PubChem CID 72950336) has the molecular formula C57H82FN9O7Si and a molecular weight of 1052.42 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide
• PubChem CID: 72950336
• Molecular Formula: C57H82FN9O7Si
• Molecular Weight: 1052.42 g/mol
• Exact Mass: 1051.61
• IUPAC Name: 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)C3C[Si](C)(C)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c3ccccc3F)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C57H82FN9O7Si/c1-34(59-10)49(68)63-47(56(4,5)6)54(73)66-31-40(29-45(66)52(71)62-44-24-18-20-38-19-14-15-22-42(38)44)61-51(70)39-27-25-37(26-28-39)30-65(36(3)41-21-16-17-23-43(41)58)53(72)46-32-75(12,13)33-67(46)55(74)48(57(7,8)9)64-50(69)35(2)60-11/h14-17,19,21-23,25-28,34-36,40,44-48,59-60H,18,20,24,29-33H2,1-13H3,(H,61,70)(H,62,71)(H,63,68)(H,64,69)/t34-,35-,36+,40-,44+,45?,46?,47+,48+/m0/s1
• InChIKey: XYRGQRGOGPSAJU-DVTUMXIQSA-N
• XLogP: 5.54
• TPSA: 201.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.42
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide?

The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide (CID 72950336) is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide.

What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide?

The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(CN(C(=O)C3C[Si](C)(C)CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c3ccccc3F)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide?

The InChIKey is XYRGQRGOGPSAJU-DVTUMXIQSA-N. The full InChI is InChI=1S/C57H82FN9O7Si/c1-34(59-10)49(68)63-47(56(4,5)6)54(73)66-31-40(29-45(66)52(71)62-44-24-18-20-38-19-14-15-22-42(38)44)61-51(70)39-27-25-37(26-28-39)30-65(36(3)41-21-16-17-23-43(41)58)53(72)46-32-75(12,13)33-67(46)55(74)48(57(7,8)9)64-50(69)35(2)60-11/h14-17,19,21-23,25-28,34-36,40,44-48,59-60H,18,20,24,29-33H2,1-13H3,(H,61,70)(H,62,71)(H,63,68)(H,64,69)/t34-,35-,36+,40-,44+,45?,46?,47+,48+/m0/s1.

What are the key properties of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide?

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide has a molecular weight of 1052.42 g/mol, XLogP of 5.54, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[4-[[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]phenyl]methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]-3,3-dimethyl-1,3-azasilolidine-5-carboxamide is sourced from PubChem (CID 72950336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).