(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid

C85H114N12O16 — CID 90141142

About (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 90141142) has the molecular formula C85H114N12O16 and a molecular weight of 1559.91 g/mol. Its IUPAC name is (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
• PubChem CID: 90141142
• Molecular Formula: C85H114N12O16
• Molecular Weight: 1559.91 g/mol
• Exact Mass: 1558.85
• IUPAC Name: (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
• SMILES: C=CC[C@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccc(OCc3cn([C@H]4C[C@@H](C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C4)nn3)cc2)C(=O)OC(C)(C)C)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C85H114N12O16/c1-21-26-55-44-66(95(46-55)75(103)68(81(4,5)6)89-70(98)50(2)93(19)79(108)112-84(13,14)15)73(101)86-63(42-53-31-35-56-27-22-24-29-58(56)39-53)72(100)88-65(78(107)111-83(10,11)12)41-52-33-37-62(38-34-52)110-49-60-47-97(92-91-60)61-45-67(74(102)87-64(77(105)106)43-54-32-36-57-28-23-25-30-59(57)40-54)96(48-61)76(104)69(82(7,8)9)90-71(99)51(3)94(20)80(109)113-85(16,17)18/h21-25,27-40,47,50-51,55,61,63-69H,1,26,41-46,48-49H2,2-20H3,(H,86,101)(H,87,102)(H,88,100)(H,89,98)(H,90,99)(H,105,106)/t50-,51-,55-,61-,63-,64-,65-,66-,67-,68+,69+/m0/s1
• InChIKey: VOTCCPKIJSJRSF-YVYBPICKSA-N
• XLogP: 9.58
• TPSA: 348.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.91
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 90141142) is (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid is C=CC[C@H]1C[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccc(OCc3cn([C@H]4C[C@@H](C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C4)nn3)cc2)C(=O)OC(C)(C)C)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?

The InChIKey is VOTCCPKIJSJRSF-YVYBPICKSA-N. The full InChI is InChI=1S/C85H114N12O16/c1-21-26-55-44-66(95(46-55)75(103)68(81(4,5)6)89-70(98)50(2)93(19)79(108)112-84(13,14)15)73(101)86-63(42-53-31-35-56-27-22-24-29-58(56)39-53)72(100)88-65(78(107)111-83(10,11)12)41-52-33-37-62(38-34-52)110-49-60-47-97(92-91-60)61-45-67(74(102)87-64(77(105)106)43-54-32-36-57-28-23-25-30-59(57)40-54)96(48-61)76(104)69(82(7,8)9)90-71(99)51(3)94(20)80(109)113-85(16,17)18/h21-25,27-40,47,50-51,55,61,63-69H,1,26,41-46,48-49H2,2-20H3,(H,86,101)(H,87,102)(H,88,100)(H,89,98)(H,90,99)(H,105,106)/t50-,51-,55-,61-,63-,64-,65-,66-,67-,68+,69+/m0/s1.

What are the key properties of (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid?

(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 1559.91 g/mol, XLogP of 9.58, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-[4-[[4-[(2S)-2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-prop-2-enylpyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenoxy]methyl]triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 90141142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).