4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane

C135H176F6N20O31 — CID 158068452

About 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane

4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane (PubChem CID 158068452) has the molecular formula C135H176F6N20O31 and a molecular weight of 2688.99 g/mol. Its IUPAC name is 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane.

Molecular Properties

• Compound Name: 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane
• PubChem CID: 158068452
• Molecular Formula: C135H176F6N20O31
• Molecular Weight: 2688.99 g/mol
• Exact Mass: 2687.27
• IUPAC Name: 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane
• SMILES: CC.CC(=O)CCCC(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CCC(=O)O)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O)C(=O)CO.CC1CC(=O)N(CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C1=O
• InChI: InChI=1S/C51H66F2N8O13.C45H57F2N7O12.C37H47F2N5O6.C2H6/c1-30-23-43(66)61(49(30)72)21-10-6-9-13-41(64)57-38(26-40(54)63)48(71)58-36(47(70)55-20-18-42(65)56-37(50(73)74)16-17-45(68)69)19-22-60(44(67)29-62)46(51(2,3)4)39-24-32(34-25-33(52)14-15-35(34)53)28-59(39)27-31-11-7-5-8-12-31;1-45(2,3)42(35-20-28(31-21-29(46)11-12-32(31)47)25-53(35)24-27-8-5-4-6-9-27)54(39(60)26-55)19-17-33(52-44(66)34(22-36(48)57)51-38(59)14-16-41(63)64)43(65)49-18-7-10-30(56)23-50-37(58)13-15-40(61)62;1-24(46)10-8-13-33(48)42-30(20-32(40)47)36(50)41-16-9-17-44(34(49)23-45)35(37(2,3)4)31-18-26(28-19-27(38)14-15-29(28)39)22-43(31)21-25-11-6-5-7-12-25;1-2/h5,7-8,11-12,14-15,24-25,28,30,36-38,46,62H,6,9-10,13,16-23,26-27,29H2,1-4H3,(H2,54,63)(H,55,70)(H,56,65)(H,57,64)(H,58,71)(H,68,69)(H,73,74);4-6,8-9,11-12,20-21,25,33-34,42,55H,7,10,13-19,22-24,26H2,1-3H3,(H2,48,57)(H,49,65)(H,50,58)(H,51,59)(H,52,66)(H,61,62)(H,63,64);5-7,11-12,14-15,18-19,22,30,35,45H,8-10,13,16-17,20-21,23H2,1-4H3,(H2,40,47)(H,41,50)(H,42,48);1-2H3/t30?,36-,37+,38-,46-;33-,34-,42-;30-,35-;/m000./s1
• InChIKey: FLNFWEBGOQQOFX-CVVDFEPXSA-N
• XLogP: 9.50
• TPSA: 777.40 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 74
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2688.99
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane?

The IUPAC name of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane (CID 158068452) is 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane.

What is the SMILES notation for 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane?

The canonical SMILES for 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane is CC.CC(=O)CCCC(=O)N[C@@H](CC(N)=O)C(=O)NCCCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CCC(=O)O)C(=O)NCCCC(=O)CNC(=O)CCC(=O)O)C(=O)CO.CC1CC(=O)N(CCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C1=O.

What is the InChIKey of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane?

The InChIKey is FLNFWEBGOQQOFX-CVVDFEPXSA-N. The full InChI is InChI=1S/C51H66F2N8O13.C45H57F2N7O12.C37H47F2N5O6.C2H6/c1-30-23-43(66)61(49(30)72)21-10-6-9-13-41(64)57-38(26-40(54)63)48(71)58-36(47(70)55-20-18-42(65)56-37(50(73)74)16-17-45(68)69)19-22-60(44(67)29-62)46(51(2,3)4)39-24-32(34-25-33(52)14-15-35(34)53)28-59(39)27-31-11-7-5-8-12-31;1-45(2,3)42(35-20-28(31-21-29(46)11-12-32(31)47)25-53(35)24-27-8-5-4-6-9-27)54(39(60)26-55)19-17-33(52-44(66)34(22-36(48)57)51-38(59)14-16-41(63)64)43(65)49-18-7-10-30(56)23-50-37(58)13-15-40(61)62;1-24(46)10-8-13-33(48)42-30(20-32(40)47)36(50)41-16-9-17-44(34(49)23-45)35(37(2,3)4)31-18-26(28-19-27(38)14-15-29(28)39)22-43(31)21-25-11-6-5-7-12-25;1-2/h5,7-8,11-12,14-15,24-25,28,30,36-38,46,62H,6,9-10,13,16-23,26-27,29H2,1-4H3,(H2,54,63)(H,55,70)(H,56,65)(H,57,64)(H,58,71)(H,68,69)(H,73,74);4-6,8-9,11-12,20-21,25,33-34,42,55H,7,10,13-19,22-24,26H2,1-3H3,(H2,48,57)(H,49,65)(H,50,58)(H,51,59)(H,52,66)(H,61,62)(H,63,64);5-7,11-12,14-15,18-19,22,30,35,45H,8-10,13,16-17,20-21,23H2,1-4H3,(H2,40,47)(H,41,50)(H,42,48);1-2H3/t30?,36-,37+,38-,46-;33-,34-,42-;30-,35-;/m000./s1.

What are the key properties of 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane?

4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane has a molecular weight of 2688.99 g/mol, XLogP of 9.50, 74 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(2S)-2-[[(2S)-4-amino-2-(3-carboxypropanoylamino)-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-oxopentyl]amino]-4-oxobutanoic acid;(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid;(2S)-N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]-2-(5-oxohexanoylamino)butanediamide;ethane is sourced from PubChem (CID 158068452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).