(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid

C90H115F3N16O23S — CID 146239384

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid (PubChem CID 146239384) has the molecular formula C90H115F3N16O23S and a molecular weight of 1878.06 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid
• PubChem CID: 146239384
• Molecular Formula: C90H115F3N16O23S
• Molecular Weight: 1878.06 g/mol
• Exact Mass: 1876.80
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid
• SMILES: CCCC[C@@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(O)N1CC[C@@H](O)C1)C(C)C)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](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC)C(=O)NCC(N)=O
• InChI: InChI=1S/C90H115F3N16O23S/c1-8-9-24-68(89(131)109-45-56(112)38-70(109)85(127)101-64(40-75(117)118)83(125)104-78(48(2)3)90(132)106(6)69(35-49-18-12-10-13-19-49)84(126)102-66(41-76(119)120)87(129)108-30-29-55(111)44-108)105(5)88(130)71(36-50-20-14-11-15-21-50)107(7)86(128)65(34-52-31-58(91)77(93)59(92)32-52)98-73(114)47-133-46-67(79(121)97-43-72(94)113)103-82(124)63(39-74(115)116)100-81(123)62(33-51-25-27-54(110)28-26-51)99-80(122)61(95-4)37-53-42-96-60-23-17-16-22-57(53)60/h10-23,25-28,31-32,42,48,55-56,61-71,78,87,95-96,110-112,129H,8-9,24,29-30,33-41,43-47H2,1-7H3,(H2,94,113)(H,97,121)(H,98,114)(H,99,122)(H,100,123)(H,101,127)(H,102,126)(H,103,124)(H,104,125)(H,115,116)(H,117,118)(H,119,120)/t55-,56-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,78+,87?/m1/s1
• InChIKey: BIFCHVPSCKKBTG-YFBYVLIBSA-N
• XLogP: -0.78
• TPSA: 581.01 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 50
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.06
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid (CID 146239384) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid is CCCC[C@@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(O)N1CC[C@@H](O)C1)C(C)C)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](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC)C(=O)NCC(N)=O.

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

The InChIKey is BIFCHVPSCKKBTG-YFBYVLIBSA-N. The full InChI is InChI=1S/C90H115F3N16O23S/c1-8-9-24-68(89(131)109-45-56(112)38-70(109)85(127)101-64(40-75(117)118)83(125)104-78(48(2)3)90(132)106(6)69(35-49-18-12-10-13-19-49)84(126)102-66(41-76(119)120)87(129)108-30-29-55(111)44-108)105(5)88(130)71(36-50-20-14-11-15-21-50)107(7)86(128)65(34-52-31-58(91)77(93)59(92)32-52)98-73(114)47-133-46-67(79(121)97-43-72(94)113)103-82(124)63(39-74(115)116)100-81(123)62(33-51-25-27-54(110)28-26-51)99-80(122)61(95-4)37-53-42-96-60-23-17-16-22-57(53)60/h10-23,25-28,31-32,42,48,55-56,61-71,78,87,95-96,110-112,129H,8-9,24,29-30,33-41,43-47H2,1-7H3,(H2,94,113)(H,97,121)(H,98,114)(H,99,122)(H,100,123)(H,101,127)(H,102,126)(H,103,124)(H,104,125)(H,115,116)(H,117,118)(H,119,120)/t55-,56-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,78+,87?/m1/s1.

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

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid has a molecular weight of 1878.06 g/mol, XLogP of -0.78, 50 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-3-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(3,4,5-trifluorophenyl)propanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146239384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).