4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride

C66H87F2N13O11S — CID 155633809

About 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride

4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride (PubChem CID 155633809) has the molecular formula C66H87F2N13O11S and a molecular weight of 1308.56 g/mol. Its IUPAC name is 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride
• PubChem CID: 155633809
• Molecular Formula: C66H87F2N13O11S
• Molecular Weight: 1308.56 g/mol
• Exact Mass: 1307.63
• IUPAC Name: 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc2[C@@H]1C(=O)NCCCC[C@H](NC(=O)[C@H]1c2ccccc2CC[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](CNCc1ccc(S(=O)(=O)F)cc1)NC(=O)[C@H](C)NC)C(N)=O
• InChI: InChI=1S/C66H87F2N13O11S/c1-39(70-3)59(83)78-52(37-72-35-41-20-26-45(67)27-21-41)65(89)80-33-11-18-54(80)61(85)75-49-30-24-43-13-5-7-15-47(43)56(49)63(87)74-32-10-9-17-51(58(69)82)77-64(88)57-48-16-8-6-14-44(48)25-31-50(57)76-62(86)55-19-12-34-81(55)66(90)53(79-60(84)40(2)71-4)38-73-36-42-22-28-46(29-23-42)93(68,91)92/h5-8,13-16,20-23,26-29,39-40,49-57,70-73H,9-12,17-19,24-25,30-38H2,1-4H3,(H2,69,82)(H,74,87)(H,75,85)(H,76,86)(H,77,88)(H,78,83)(H,79,84)/t39-,40-,49+,50+,51-,52-,53-,54-,55-,56-,57-/m0/s1
• InChIKey: SGAXSMXCWWEEQW-HKMMYJFWSA-N
• XLogP: 1.22
• TPSA: 340.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.56
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride?

The IUPAC name of 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride (CID 155633809) is 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride.

What is the SMILES notation for 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride?

The canonical SMILES for 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride is CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc2[C@@H]1C(=O)NCCCC[C@H](NC(=O)[C@H]1c2ccccc2CC[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](CNCc1ccc(S(=O)(=O)F)cc1)NC(=O)[C@H](C)NC)C(N)=O.

What is the InChIKey of 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride?

The InChIKey is SGAXSMXCWWEEQW-HKMMYJFWSA-N. The full InChI is InChI=1S/C66H87F2N13O11S/c1-39(70-3)59(83)78-52(37-72-35-41-20-26-45(67)27-21-41)65(89)80-33-11-18-54(80)61(85)75-49-30-24-43-13-5-7-15-47(43)56(49)63(87)74-32-10-9-17-51(58(69)82)77-64(88)57-48-16-8-6-14-44(48)25-31-50(57)76-62(86)55-19-12-34-81(55)66(90)53(79-60(84)40(2)71-4)38-73-36-42-22-28-46(29-23-42)93(68,91)92/h5-8,13-16,20-23,26-29,39-40,49-57,70-73H,9-12,17-19,24-25,30-38H2,1-4H3,(H2,69,82)(H,74,87)(H,75,85)(H,76,86)(H,77,88)(H,78,83)(H,79,84)/t39-,40-,49+,50+,51-,52-,53-,54-,55-,56-,57-/m0/s1.

What are the key properties of 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride?

4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride has a molecular weight of 1308.56 g/mol, XLogP of 1.22, 30 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S)-3-[(2S)-2-[[(1S,2R)-1-[[(2S)-1-amino-6-[[(1S,2R)-2-[[(2S)-1-[(2S)-3-[(4-fluorophenyl)methylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-1-oxohexan-2-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]amino]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 155633809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).