(3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C94H125N17O18S — CID 163742706

About (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 163742706) has the molecular formula C94H125N17O18S and a molecular weight of 1813.20 g/mol. Its IUPAC name is (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 163742706
• Molecular Formula: C94H125N17O18S
• Molecular Weight: 1813.20 g/mol
• Exact Mass: 1811.91
• IUPAC Name: (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)CC(=O)O)N(C)C(=O)C1(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN)NC(=O)C(Cc2ccccc2)N(C)C(=O)[C@@H](N)C(C)C)C(=O)NCC(N)=O)CC1c1ccccc1
• InChI: InChI=1S/C94H125N17O18S/c1-9-10-34-76(91(127)111-43-24-35-74(111)86(122)100-63(53-112)49-80(116)117)108(7)93(129)94(50-66(94)61-29-18-13-19-30-61)109(8)89(125)72(46-58-25-14-11-15-26-58)101-79(115)55-130-54-73(82(118)99-52-78(96)114)106-83(119)69(44-56(2)3)103-84(120)70(45-60-37-39-64(113)40-38-60)104-85(121)71(48-62-51-98-67-32-21-20-31-65(62)67)105-87(123)75-36-23-42-110(75)90(126)68(33-22-41-95)102-88(124)77(47-59-27-16-12-17-28-59)107(6)92(128)81(97)57(4)5/h11-21,25-32,37-40,51,53,56-57,63,66,68-77,81,98,113H,9-10,22-24,33-36,41-50,52,54-55,95,97H2,1-8H3,(H2,96,114)(H,99,118)(H,100,122)(H,101,115)(H,102,124)(H,103,120)(H,104,121)(H,105,123)(H,106,119)(H,116,117)/t63-,66?,68-,69-,70-,71-,72-,73-,74+,75+,76-,77?,81-,94?/m0/s1
• InChIKey: LJEDQJVXEQGWRE-YLSSVSFKSA-N
• XLogP: 2.53
• TPSA: 519.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 49
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.20
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 163742706) is (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)CC(=O)O)N(C)C(=O)C1(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN)NC(=O)C(Cc2ccccc2)N(C)C(=O)[C@@H](N)C(C)C)C(=O)NCC(N)=O)CC1c1ccccc1.

What is the InChIKey of (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is LJEDQJVXEQGWRE-YLSSVSFKSA-N. The full InChI is InChI=1S/C94H125N17O18S/c1-9-10-34-76(91(127)111-43-24-35-74(111)86(122)100-63(53-112)49-80(116)117)108(7)93(129)94(50-66(94)61-29-18-13-19-30-61)109(8)89(125)72(46-58-25-14-11-15-26-58)101-79(115)55-130-54-73(82(118)99-52-78(96)114)106-83(119)69(44-56(2)3)103-84(120)70(45-60-37-39-64(113)40-38-60)104-85(121)71(48-62-51-98-67-32-21-20-31-65(62)67)105-87(123)75-36-23-42-110(75)90(126)68(33-22-41-95)102-88(124)77(47-59-27-16-12-17-28-59)107(6)92(128)81(97)57(4)5/h11-21,25-32,37-40,51,53,56-57,63,66,68-77,81,98,113H,9-10,22-24,33-36,41-50,52,54-55,95,97H2,1-8H3,(H2,96,114)(H,99,118)(H,100,122)(H,101,115)(H,102,124)(H,103,120)(H,104,121)(H,105,123)(H,106,119)(H,116,117)/t63-,66?,68-,69-,70-,71-,72-,73-,74+,75+,76-,77?,81-,94?/m0/s1.

What are the key properties of (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1813.20 g/mol, XLogP of 2.53, 49 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-1-[(2S)-2-[[1-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-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-phenylpropanoyl]-methylamino]-2-phenylcyclopropanecarbonyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163742706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).