(3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-6-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]hexanoyl]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

C93H121F3N18O21S — CID 130420176

About (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-6-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]hexanoyl]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)-6-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]hexanoyl]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 130420176) has the molecular formula C93H121F3N18O21S and a molecular weight of 1916.16 g/mol. Its IUPAC name is (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-6-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]hexanoyl]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)-6-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]hexanoyl]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: 130420176
• Molecular Formula: C93H121F3N18O21S
• Molecular Weight: 1916.16 g/mol
• Exact Mass: 1914.86
• IUPAC Name: (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-6-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]hexanoyl]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](CCCCN)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/C93H121F3N18O21S/c1-7-8-26-71(92(134)114-47-60(118)42-73(114)87(129)103-57(48-115)41-79(122)123)110(4)91(133)75(39-53-21-13-10-14-22-53)112(6)89(131)69(37-55-34-62(94)80(96)63(95)35-55)104-78(121)50-136-49-70(82(124)102-45-77(99)120)109-83(125)65(25-17-18-33-97)105-84(126)67(36-54-27-29-58(116)30-28-54)107-85(127)68(40-56-44-101-64-24-16-15-23-61(56)64)108-88(130)74-43-59(117)46-113(74)90(132)66(31-32-76(98)119)106-86(128)72(38-52-19-11-9-12-20-52)111(5)93(135)81(100)51(2)3/h9-16,19-24,27-30,34-35,44,48,51,57,59-60,65-75,81,101,116-118H,7-8,17-18,25-26,31-33,36-43,45-47,49-50,97,100H2,1-6H3,(H2,98,119)(H2,99,120)(H,102,124)(H,103,129)(H,104,121)(H,105,126)(H,106,128)(H,107,127)(H,108,130)(H,109,125)(H,122,123)/t57-,59+,60+,65-,66-,67-,68-,69-,70-,71-,72?,73+,74+,75-,81-/m0/s1
• InChIKey: RDVOAGKFONVLGM-JVLLMZNMSA-N
• XLogP: -0.82
• TPSA: 603.42 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 52
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.16
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-6-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]hexanoyl]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)-6-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]hexanoyl]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 130420176) is (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-6-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]hexanoyl]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)-6-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]hexanoyl]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)-6-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]hexanoyl]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](CCCCN)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)-6-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]hexanoyl]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 RDVOAGKFONVLGM-JVLLMZNMSA-N. The full InChI is InChI=1S/C93H121F3N18O21S/c1-7-8-26-71(92(134)114-47-60(118)42-73(114)87(129)103-57(48-115)41-79(122)123)110(4)91(133)75(39-53-21-13-10-14-22-53)112(6)89(131)69(37-55-34-62(94)80(96)63(95)35-55)104-78(121)50-136-49-70(82(124)102-45-77(99)120)109-83(125)65(25-17-18-33-97)105-84(126)67(36-54-27-29-58(116)30-28-54)107-85(127)68(40-56-44-101-64-24-16-15-23-61(56)64)108-88(130)74-43-59(117)46-113(74)90(132)66(31-32-76(98)119)106-86(128)72(38-52-19-11-9-12-20-52)111(5)93(135)81(100)51(2)3/h9-16,19-24,27-30,34-35,44,48,51,57,59-60,65-75,81,101,116-118H,7-8,17-18,25-26,31-33,36-43,45-47,49-50,97,100H2,1-6H3,(H2,98,119)(H2,99,120)(H,102,124)(H,103,129)(H,104,121)(H,105,126)(H,106,128)(H,107,127)(H,108,130)(H,109,125)(H,122,123)/t57-,59+,60+,65-,66-,67-,68-,69-,70-,71-,72?,73+,74+,75-,81-/m0/s1.

What are the key properties of (3S)-3-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-2-[[(2S)-6-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]hexanoyl]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)-6-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]hexanoyl]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 1916.16 g/mol, XLogP of -0.82, 52 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)-6-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]hexanoyl]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 130420176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).