(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C95H129N17O18S — CID 121390168

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 121390168) has the molecular formula C95H129N17O18S and a molecular weight of 1829.24 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 121390168
• Molecular Formula: C95H129N17O18S
• Molecular Weight: 1829.24 g/mol
• Exact Mass: 1827.94
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12)C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O
• InChI: InChI=1S/C95H129N17O18S/c1-9-10-35-77(108(6)93(128)79(51-62-30-18-13-19-31-62)110(8)91(126)73(49-60-26-14-11-15-27-60)102-81(116)57-131-56-74(85(120)100-54-80(98)115)106-87(122)72(47-58(2)3)105-84(119)68(97)48-63-38-40-66(114)41-39-63)94(129)112-46-25-37-76(112)89(124)103-70(34-22-23-44-96)86(121)107-83(59(4)5)95(130)109(7)78(50-61-28-16-12-17-29-61)90(125)104-71(42-43-82(117)118)92(127)111-45-24-36-75(111)88(123)101-65(55-113)52-64-53-99-69-33-21-20-32-67(64)69/h11-21,26-33,38-41,53,55,58-59,65,68,70-79,83,99,114H,9-10,22-25,34-37,42-52,54,56-57,96-97H2,1-8H3,(H2,98,115)(H,100,120)(H,101,123)(H,102,116)(H,103,124)(H,104,125)(H,105,119)(H,106,122)(H,107,121)(H,117,118)/t65-,68-,70-,71-,72-,73-,74-,75+,76+,77-,78-,79-,83-/m0/s1
• InChIKey: SLXXPGOOQXXGNQ-GUJFQJRHSA-N
• XLogP: 2.99
• TPSA: 519.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.24
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 121390168) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CCCC[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12)C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is SLXXPGOOQXXGNQ-GUJFQJRHSA-N. The full InChI is InChI=1S/C95H129N17O18S/c1-9-10-35-77(108(6)93(128)79(51-62-30-18-13-19-31-62)110(8)91(126)73(49-60-26-14-11-15-27-60)102-81(116)57-131-56-74(85(120)100-54-80(98)115)106-87(122)72(47-58(2)3)105-84(119)68(97)48-63-38-40-66(114)41-39-63)94(129)112-46-25-37-76(112)89(124)103-70(34-22-23-44-96)86(121)107-83(59(4)5)95(130)109(7)78(50-61-28-16-12-17-29-61)90(125)104-71(42-43-82(117)118)92(127)111-45-24-36-75(111)88(123)101-65(55-113)52-64-53-99-69-33-21-20-32-67(64)69/h11-21,26-33,38-41,53,55,58-59,65,68,70-79,83,99,114H,9-10,22-25,34-37,42-52,54,56-57,96-97H2,1-8H3,(H2,98,115)(H,100,120)(H,101,123)(H,102,116)(H,103,124)(H,104,125)(H,105,119)(H,106,122)(H,107,121)(H,117,118)/t65-,68-,70-,71-,72-,73-,74-,75+,76+,77-,78-,79-,83-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1829.24 g/mol, XLogP of 2.99, 52 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-[(2R)-2-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 121390168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).