(3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid

C97H121F3N16O19S2 — CID 149024874

About (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 149024874) has the molecular formula C97H121F3N16O19S2 and a molecular weight of 1936.26 g/mol. Its IUPAC name is (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 149024874
• Molecular Formula: C97H121F3N16O19S2
• Molecular Weight: 1936.26 g/mol
• Exact Mass: 1934.84
• IUPAC Name: (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@@H](C(=O)N1CSC[C@@H]1C(=O)N[C@H](C=O)CC(=O)O)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)[C@H](Cc1cc(F)c(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]1CCCN1C1OC1[C@H](Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)N(C)C(=O)[C@@H](N)C(C)C)C(=O)NCC(N)=O
• InChI: InChI=1S/C97H121F3N16O19S2/c1-9-10-26-76(95(133)116-53-137-51-79(116)92(130)105-62(49-117)46-82(122)123)112(6)94(132)78(44-57-22-15-12-16-23-57)114(8)93(131)73(42-60-38-66(98)83(100)67(99)39-60)106-81(121)52-136-50-74(86(124)104-48-80(101)120)111-87(125)70(37-54(2)3)108-88(126)71(41-59-30-34-64(119)35-31-59)109-89(127)72(45-61-47-103-68-25-18-17-24-65(61)68)110-90(128)75-27-19-36-115(75)97-85(135-97)69(40-58-28-32-63(118)33-29-58)107-91(129)77(43-56-20-13-11-14-21-56)113(7)96(134)84(102)55(4)5/h11-18,20-25,28-35,38-39,47,49,54-55,62,69-79,84-85,97,103,118-119H,9-10,19,26-27,36-37,40-46,48,50-53,102H2,1-8H3,(H2,101,120)(H,104,124)(H,105,130)(H,106,121)(H,107,129)(H,108,126)(H,109,127)(H,110,128)(H,111,125)(H,122,123)/t62-,69-,70-,71-,72-,73-,74-,75+,76-,77?,78?,79+,84-,85?,97?/m0/s1
• InChIKey: QEESZGGSALIIAP-XZMIHALTSA-N
• XLogP: 3.95
• TPSA: 509.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.26
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid (CID 149024874) is (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid is CCCC[C@@H](C(=O)N1CSC[C@@H]1C(=O)N[C@H](C=O)CC(=O)O)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)[C@H](Cc1cc(F)c(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]1CCCN1C1OC1[C@H](Cc1ccc(O)cc1)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-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is QEESZGGSALIIAP-XZMIHALTSA-N. The full InChI is InChI=1S/C97H121F3N16O19S2/c1-9-10-26-76(95(133)116-53-137-51-79(116)92(130)105-62(49-117)46-82(122)123)112(6)94(132)78(44-57-22-15-12-16-23-57)114(8)93(131)73(42-60-38-66(98)83(100)67(99)39-60)106-81(121)52-136-50-74(86(124)104-48-80(101)120)111-87(125)70(37-54(2)3)108-88(126)71(41-59-30-34-64(119)35-31-59)109-89(127)72(45-61-47-103-68-25-18-17-24-65(61)68)110-90(128)75-27-19-36-115(75)97-85(135-97)69(40-58-28-32-63(118)33-29-58)107-91(129)77(43-56-20-13-11-14-21-56)113(7)96(134)84(102)55(4)5/h11-18,20-25,28-35,38-39,47,49,54-55,62,69-79,84-85,97,103,118-119H,9-10,19,26-27,36-37,40-46,48,50-53,102H2,1-8H3,(H2,101,120)(H,104,124)(H,105,130)(H,106,121)(H,107,129)(H,108,126)(H,109,127)(H,110,128)(H,111,125)(H,122,123)/t62-,69-,70-,71-,72-,73-,74-,75+,76-,77?,78?,79+,84-,85?,97?/m0/s1.

What are the key properties of (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1936.26 g/mol, XLogP of 3.95, 50 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4S)-3-[(2S)-2-[[2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[3-[(1S)-1-[[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-2-(4-hydroxyphenyl)ethyl]oxiran-2-yl]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-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 149024874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).