(3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C92H119F3N18O21S — CID 146239405

About (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 146239405) has the molecular formula C92H119F3N18O21S and a molecular weight of 1902.13 g/mol. Its IUPAC name is (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 146239405
• Molecular Formula: C92H119F3N18O21S
• Molecular Weight: 1902.13 g/mol
• Exact Mass: 1900.85
• IUPAC Name: (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H](C=O)CC(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1cc(F)c(F)c(F)c1)NC(=O)CSC[C@H](NC(=O)[C@H](CCCN)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](CCC(N)=O)NC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](N)C(C)C)C(=O)NCC(N)=O
• InChI: InChI=1S/C92H119F3N18O21S/c1-7-8-25-70(91(133)113-46-59(117)41-72(113)86(128)102-56(47-114)40-78(121)122)109(4)90(132)74(38-52-20-13-10-14-21-52)111(6)88(130)68(36-54-33-61(93)79(95)62(94)34-54)103-77(120)49-135-48-69(81(123)101-44-76(98)119)108-82(124)64(24-17-32-96)104-83(125)66(35-53-26-28-57(115)29-27-53)106-84(126)67(39-55-43-100-63-23-16-15-22-60(55)63)107-87(129)73-42-58(116)45-112(73)89(131)65(30-31-75(97)118)105-85(127)71(37-51-18-11-9-12-19-51)110(5)92(134)80(99)50(2)3/h9-16,18-23,26-29,33-34,43,47,50,56,58-59,64-74,80,100,115-117H,7-8,17,24-25,30-32,35-42,44-46,48-49,96,99H2,1-6H3,(H2,97,118)(H2,98,119)(H,101,123)(H,102,128)(H,103,120)(H,104,125)(H,105,127)(H,106,126)(H,107,129)(H,108,124)(H,121,122)/t56-,58+,59+,64-,65-,66-,67-,68-,69-,70-,71?,72+,73+,74-,80-/m0/s1
• InChIKey: DXFDSEKDRIQSPZ-MDAVZWCJSA-N
• XLogP: -1.21
• TPSA: 603.42 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1902.13
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 146239405) is (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CCCC[C@@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H](C=O)CC(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1cc(F)c(F)c(F)c1)NC(=O)CSC[C@H](NC(=O)[C@H](CCCN)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](CCC(N)=O)NC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](N)C(C)C)C(=O)NCC(N)=O.

What is the InChIKey of (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is DXFDSEKDRIQSPZ-MDAVZWCJSA-N. The full InChI is InChI=1S/C92H119F3N18O21S/c1-7-8-25-70(91(133)113-46-59(117)41-72(113)86(128)102-56(47-114)40-78(121)122)109(4)90(132)74(38-52-20-13-10-14-21-52)111(6)88(130)68(36-54-33-61(93)79(95)62(94)34-54)103-77(120)49-135-48-69(81(123)101-44-76(98)119)108-82(124)64(24-17-32-96)104-83(125)66(35-53-26-28-57(115)29-27-53)106-84(126)67(39-55-43-100-63-23-16-15-22-60(55)63)107-87(129)73-42-58(116)45-112(73)89(131)65(30-31-75(97)118)105-85(127)71(37-51-18-11-9-12-19-51)110(5)92(134)80(99)50(2)3/h9-16,18-23,26-29,33-34,43,47,50,56,58-59,64-74,80,100,115-117H,7-8,17,24-25,30-32,35-42,44-46,48-49,96,99H2,1-6H3,(H2,97,118)(H2,98,119)(H,101,123)(H,102,128)(H,103,120)(H,104,125)(H,105,127)(H,106,126)(H,107,129)(H,108,124)(H,121,122)/t56-,58+,59+,64-,65-,66-,67-,68-,69-,70-,71?,72+,73+,74-,80-/m0/s1.

What are the key properties of (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1902.13 g/mol, XLogP of -1.21, 51 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146239405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).