(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C73H94FN13O19 — CID 58987421

About (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 58987421) has the molecular formula C73H94FN13O19 and a molecular weight of 1476.62 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 58987421
• Molecular Formula: C73H94FN13O19
• Molecular Weight: 1476.62 g/mol
• Exact Mass: 1475.68
• IUPAC Name: (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@]2(C)CCCN2C(=O)CCc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1
• InChI: InChI=1S/C73H94FN13O19/c1-7-45-34-49(106-6)26-27-50(45)46-23-21-44(22-24-46)33-54(65(99)79-52(63(75)97)20-13-17-43-15-9-8-10-16-43)80-66(100)55(35-60(95)96)81-67(101)56(39-88)82-68(102)61(41(2)89)85-70(104)72(4,36-47-18-11-12-19-51(47)74)86-69(103)62(42(3)90)84-57(91)38-77-64(98)53(28-30-59(93)94)83-71(105)73(5)31-14-32-87(73)58(92)29-25-48-37-76-40-78-48/h8-12,15-16,18-19,21-24,26-27,34,37,40-42,52-56,61-62,88-90H,7,13-14,17,20,25,28-33,35-36,38-39H2,1-6H3,(H2,75,97)(H,76,78)(H,77,98)(H,79,99)(H,80,100)(H,81,101)(H,82,102)(H,83,105)(H,84,91)(H,85,104)(H,86,103)(H,93,94)(H,95,96)/t41-,42-,52+,53+,54+,55+,56+,61+,62+,72+,73+/m1/s1
• InChIKey: FMCVXBLQJSFIDQ-UCNQYHKVSA-N
• XLogP: -0.43
• TPSA: 498.50 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.62
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 58987421) is (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@]2(C)CCCN2C(=O)CCc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(N)=O)cc1.

What is the InChIKey of (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is FMCVXBLQJSFIDQ-UCNQYHKVSA-N. The full InChI is InChI=1S/C73H94FN13O19/c1-7-45-34-49(106-6)26-27-50(45)46-23-21-44(22-24-46)33-54(65(99)79-52(63(75)97)20-13-17-43-15-9-8-10-16-43)80-66(100)55(35-60(95)96)81-67(101)56(39-88)82-68(102)61(41(2)89)85-70(104)72(4,36-47-18-11-12-19-51(47)74)86-69(103)62(42(3)90)84-57(91)38-77-64(98)53(28-30-59(93)94)83-71(105)73(5)31-14-32-87(73)58(92)29-25-48-37-76-40-78-48/h8-12,15-16,18-19,21-24,26-27,34,37,40-42,52-56,61-62,88-90H,7,13-14,17,20,25,28-33,35-36,38-39H2,1-6H3,(H2,75,97)(H,76,78)(H,77,98)(H,79,99)(H,80,100)(H,81,101)(H,82,102)(H,83,105)(H,84,91)(H,85,104)(H,86,103)(H,93,94)(H,95,96)/t41-,42-,52+,53+,54+,55+,56+,61+,62+,72+,73+/m1/s1.

What are the key properties of (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 1476.62 g/mol, XLogP of -0.43, 41 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]-2-methylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58987421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).