(2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

C86H132N16O16 — CID 139187014

About (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 139187014) has the molecular formula C86H132N16O16 and a molecular weight of 1646.10 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 139187014
• Molecular Formula: C86H132N16O16
• Molecular Weight: 1646.10 g/mol
• Exact Mass: 1645.00
• IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](C(=O)N[C@H](/C=C/C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](/C=C/C(=O)N[C@H](C(N)=O)C(C)C)Cc1ccccc1)C(C)C)C(C)C)CC(C)C)C(C)C)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C86H132N16O16/c1-48(2)41-60(92-78(110)63(42-49(3)4)95-70(107)46-89-81(113)66-32-26-40-102(66)86(118)76(55(15)16)99-69(106)38-35-61(44-58-27-21-19-22-28-58)93-83(115)73(52(9)10)91-57(18)103)33-36-68(105)98-74(53(11)12)82(114)90-56(17)85(117)101-39-25-31-65(101)80(112)88-47-71(108)96-64(43-50(5)6)79(111)100-75(54(13)14)84(116)94-62(45-59-29-23-20-24-30-59)34-37-67(104)97-72(51(7)8)77(87)109/h19-24,27-30,33-38,48-56,60-66,72-76H,25-26,31-32,39-47H2,1-18H3,(H2,87,109)(H,88,112)(H,89,113)(H,90,114)(H,91,103)(H,92,110)(H,93,115)(H,94,116)(H,95,107)(H,96,108)(H,97,104)(H,98,105)(H,99,106)(H,100,111)/b36-33+,37-34+,38-35+/t56-,60+,61+,62+,63-,64-,65+,66+,72-,73-,74-,75-,76-/m0/s1
• InChIKey: RCJWAWBMYAAWGI-CRHJVZRFSA-N
• XLogP: 2.63
• TPSA: 462.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 46
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.10
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 139187014) is (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N[C@H](/C=C/C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](/C=C/C(=O)N[C@H](C(N)=O)C(C)C)Cc1ccccc1)C(C)C)C(C)C)CC(C)C)C(C)C)Cc1ccccc1)C(C)C.

What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The InChIKey is RCJWAWBMYAAWGI-CRHJVZRFSA-N. The full InChI is InChI=1S/C86H132N16O16/c1-48(2)41-60(92-78(110)63(42-49(3)4)95-70(107)46-89-81(113)66-32-26-40-102(66)86(118)76(55(15)16)99-69(106)38-35-61(44-58-27-21-19-22-28-58)93-83(115)73(52(9)10)91-57(18)103)33-36-68(105)98-74(53(11)12)82(114)90-56(17)85(117)101-39-25-31-65(101)80(112)88-47-71(108)96-64(43-50(5)6)79(111)100-75(54(13)14)84(116)94-62(45-59-29-23-20-24-30-59)34-37-67(104)97-72(51(7)8)77(87)109/h19-24,27-30,33-38,48-56,60-66,72-76H,25-26,31-32,39-47H2,1-18H3,(H2,87,109)(H,88,112)(H,89,113)(H,90,114)(H,91,103)(H,92,110)(H,93,115)(H,94,116)(H,95,107)(H,96,108)(H,97,104)(H,98,105)(H,99,106)(H,100,111)/b36-33+,37-34+,38-35+/t56-,60+,61+,62+,63-,64-,65+,66+,72-,73-,74-,75-,76-/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

(2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 1646.10 g/mol, XLogP of 2.63, 46 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139187014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).