(2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid

C85H108N14O14S — CID 122187532

About (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid (PubChem CID 122187532) has the molecular formula C85H108N14O14S and a molecular weight of 1581.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid
• PubChem CID: 122187532
• Molecular Formula: C85H108N14O14S
• Molecular Weight: 1581.95 g/mol
• Exact Mass: 1580.79
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid
• SMILES: C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(COc4ccc(C[C@H](NC(=O)[C@H](Cc5ccc6ccccc6c5)NC(=O)[C@@H]5C[C@H](CC=C)CN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)NS(=O)(=O)C5CC5)cc4)nn3)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)O)cc1
• InChI: InChI=1S/C85H108N14O14S/c1-13-19-57-44-70(97(47-57)81(106)73(84(5,6)7)92-75(100)51(3)86-11)79(104)89-68(43-56-25-31-59-21-16-18-23-61(59)40-56)78(103)91-72(95-114(110,111)66-36-37-66)45-54-28-34-65(35-29-54)113-50-62-48-99(96-94-62)63-46-71(98(49-63)82(107)74(85(8,9)10)93-76(101)52(4)87-12)80(105)88-67(42-55-24-30-58-20-15-17-22-60(58)39-55)77(102)90-69(83(108)109)41-53-26-32-64(33-27-53)112-38-14-2/h13-18,20-35,39-40,48,51-52,57,63,66-74,86-87,95H,1-2,19,36-38,41-47,49-50H2,3-12H3,(H,88,105)(H,89,104)(H,90,102)(H,91,103)(H,92,100)(H,93,101)(H,108,109)/t51-,52-,57-,63-,67-,68-,69-,70-,71-,72+,73+,74+/m0/s1
• InChIKey: QJWXYOUUPIHBCQ-KPBDPDJBSA-N
• XLogP: 6.27
• TPSA: 371.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1581.95
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid (CID 122187532) is (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid is C=CCOc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(COc4ccc(C[C@H](NC(=O)[C@H](Cc5ccc6ccccc6c5)NC(=O)[C@@H]5C[C@H](CC=C)CN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)NS(=O)(=O)C5CC5)cc4)nn3)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid?

The InChIKey is QJWXYOUUPIHBCQ-KPBDPDJBSA-N. The full InChI is InChI=1S/C85H108N14O14S/c1-13-19-57-44-70(97(47-57)81(106)73(84(5,6)7)92-75(100)51(3)86-11)79(104)89-68(43-56-25-31-59-21-16-18-23-61(59)40-56)78(103)91-72(95-114(110,111)66-36-37-66)45-54-28-34-65(35-29-54)113-50-62-48-99(96-94-62)63-46-71(98(49-63)82(107)74(85(8,9)10)93-76(101)52(4)87-12)80(105)88-67(42-55-24-30-58-20-15-17-22-60(58)39-55)77(102)90-69(83(108)109)41-53-26-32-64(33-27-53)112-38-14-2/h13-18,20-35,39-40,48,51-52,57,63,66-74,86-87,95H,1-2,19,36-38,41-47,49-50H2,3-12H3,(H,88,105)(H,89,104)(H,90,102)(H,91,103)(H,92,100)(H,93,101)(H,108,109)/t51-,52-,57-,63-,67-,68-,69-,70-,71-,72+,73+,74+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid has a molecular weight of 1581.95 g/mol, XLogP of 6.27, 37 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,4S)-4-[4-[[4-[(2R)-2-(cyclopropylsulfonylamino)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]ethyl]phenoxy]methyl]triazol-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoic acid is sourced from PubChem (CID 122187532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).