(3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C97H122F2N16O22S — CID 130420152

About (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 130420152) has the molecular formula C97H122F2N16O22S and a molecular weight of 1934.20 g/mol. Its IUPAC name is (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 130420152
• Molecular Formula: C97H122F2N16O22S
• Molecular Weight: 1934.20 g/mol
• Exact Mass: 1932.86
• IUPAC Name: (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: COCC[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N(C)[C@@H](C=O)Cc1ccccc1)C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](N)Cc1ccc(OC)cc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C97H122F2N16O22S/c1-54(2)36-72(105-88(126)73(40-59-24-29-63(117)30-25-59)106-89(127)74(43-61-47-102-71-23-17-16-22-67(61)71)107-91(129)79-44-64(118)49-114(79)93(131)70(100)39-58-26-31-66(137-9)32-27-58)87(125)109-77(86(124)103-48-82(101)120)52-138-53-83(121)104-76(41-60-28-33-68(98)69(99)38-60)94(132)113(7)81(42-57-20-14-11-15-21-57)95(133)112(6)78(34-35-136-8)96(134)115-50-65(119)45-80(115)92(130)108-75(46-84(122)123)90(128)110-85(55(3)4)97(135)111(5)62(51-116)37-56-18-12-10-13-19-56/h10-33,38,47,51,54-55,62,64-65,70,72-81,85,102,117-119H,34-37,39-46,48-50,52-53,100H2,1-9H3,(H2,101,120)(H,103,124)(H,104,121)(H,105,126)(H,106,127)(H,107,129)(H,108,130)(H,109,125)(H,110,128)(H,122,123)/t62-,64+,65+,70+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81+,85+/m1/s1
• InChIKey: MFULHFCYYFUPCR-AGYDGCRQSA-N
• XLogP: 0.79
• TPSA: 552.77 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 50
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.20
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 130420152) is (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is COCC[C@@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N(C)[C@@H](C=O)Cc1ccccc1)C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@@H](N)Cc1ccc(OC)cc1)C(=O)NCC(N)=O.

What is the InChIKey of (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MFULHFCYYFUPCR-AGYDGCRQSA-N. The full InChI is InChI=1S/C97H122F2N16O22S/c1-54(2)36-72(105-88(126)73(40-59-24-29-63(117)30-25-59)106-89(127)74(43-61-47-102-71-23-17-16-22-67(61)71)107-91(129)79-44-64(118)49-114(79)93(131)70(100)39-58-26-31-66(137-9)32-27-58)87(125)109-77(86(124)103-48-82(101)120)52-138-53-83(121)104-76(41-60-28-33-68(98)69(99)38-60)94(132)113(7)81(42-57-20-14-11-15-21-57)95(133)112(6)78(34-35-136-8)96(134)115-50-65(119)45-80(115)92(130)108-75(46-84(122)123)90(128)110-85(55(3)4)97(135)111(5)62(51-116)37-56-18-12-10-13-19-56/h10-33,38,47,51,54-55,62,64-65,70,72-81,85,102,117-119H,34-37,39-46,48-50,52-53,100H2,1-9H3,(H2,101,120)(H,103,124)(H,104,121)(H,105,126)(H,106,127)(H,107,129)(H,108,130)(H,109,125)(H,110,128)(H,122,123)/t62-,64+,65+,70+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81+,85+/m1/s1.

What are the key properties of (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1934.20 g/mol, XLogP of 0.79, 50 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R,4S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4-difluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-4-methoxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-[[(2S)-3-methyl-1-[methyl-[(2R)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130420152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).