(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C84H117N19O17S2 — CID 163566106

About (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163566106) has the molecular formula C84H117N19O17S2 and a molecular weight of 1729.11 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 163566106
• Molecular Formula: C84H117N19O17S2
• Molecular Weight: 1729.11 g/mol
• Exact Mass: 1727.83
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)NC)N(C)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(C)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CSCCN
• InChI: InChI=1S/C84H117N19O17S2/c1-9-11-21-66(77(113)88-5)100(7)84(120)68(22-12-10-2)101(8)81(117)64(38-52-45-122-70-24-16-14-19-57(52)70)98-74(110)59(31-32-85)93-75(111)61(37-51-42-90-58-20-15-13-18-56(51)58)95-79(115)69-40-55(106)44-103(69)82(118)60(30-25-48(3)104)94-76(112)62(39-53-43-89-47-91-53)96-78(114)67-23-17-34-102(67)83(119)65(41-71(87)107)97-73(109)49(4)99(6)80(116)63(92-72(108)46-121-35-33-86)36-50-26-28-54(105)29-27-50/h13-16,18-20,24,26-29,42-43,45,47,49,55,59-69,90,105-106H,9-12,17,21-23,25,30-41,44,46,85-86H2,1-8H3,(H2,87,107)(H,88,113)(H,89,91)(H,92,108)(H,93,111)(H,94,112)(H,95,115)(H,96,114)(H,97,109)(H,98,110)/t49-,55+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
• InChIKey: FVIKNKXUSIZESU-GXVAISDUSA-N
• XLogP: 0.34
• TPSA: 531.48 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.11
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 163566106) is (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)NC)N(C)C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(C)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CSCCN.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is FVIKNKXUSIZESU-GXVAISDUSA-N. The full InChI is InChI=1S/C84H117N19O17S2/c1-9-11-21-66(77(113)88-5)100(7)84(120)68(22-12-10-2)101(8)81(117)64(38-52-45-122-70-24-16-14-19-57(52)70)98-74(110)59(31-32-85)93-75(111)61(37-51-42-90-58-20-15-13-18-56(51)58)95-79(115)69-40-55(106)44-103(69)82(118)60(30-25-48(3)104)94-76(112)62(39-53-43-89-47-91-53)96-78(114)67-23-17-34-102(67)83(119)65(41-71(87)107)97-73(109)49(4)99(6)80(116)63(92-72(108)46-121-35-33-86)36-50-26-28-54(105)29-27-50/h13-16,18-20,24,26-29,42-43,45,47,49,55,59-69,90,105-106H,9-12,17,21-23,25,30-41,44,46,85-86H2,1-8H3,(H2,87,107)(H,88,113)(H,89,91)(H,92,108)(H,93,111)(H,94,112)(H,95,115)(H,96,114)(H,97,109)(H,98,110)/t49-,55+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1729.11 g/mol, XLogP of 0.34, 47 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-oxohexanoyl]-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2S)-1-[methyl-[(2S)-1-(methylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163566106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).