(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide

C79H119N19O20 — CID 170988504

About (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide

(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide (PubChem CID 170988504) has the molecular formula C79H119N19O20 and a molecular weight of 1654.93 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
• PubChem CID: 170988504
• Molecular Formula: C79H119N19O20
• Molecular Weight: 1654.93 g/mol
• Exact Mass: 1653.89
• IUPAC Name: (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide
• SMILES: CC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@](C)(CC)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C79H119N19O20/c1-17-78(15,94-62(108)52(31-33-57(81)103)89-68(114)75(9,10)92-63(109)53(86-44(4)100)36-46-38-82-50-28-23-22-27-49(46)50)70(116)84-40-59(105)90-74(7,8)67(113)85-43(3)60(106)91-76(11,12)69(115)96-73(5,6)66(112)83-39-58(104)88-51(30-32-56(80)102)61(107)95-79(16,18-2)72(118)98-41-48(101)37-55(98)65(111)93-77(13,14)71(117)97-34-24-29-54(97)64(110)87-47(42-99)35-45-25-20-19-21-26-45/h19-23,25-28,38,43,47-48,51-55,82,99,101H,17-18,24,29-37,39-42H2,1-16H3,(H2,80,102)(H2,81,103)(H,83,112)(H,84,116)(H,85,113)(H,86,100)(H,87,110)(H,88,104)(H,89,114)(H,90,105)(H,91,106)(H,92,109)(H,93,111)(H,94,108)(H,95,107)(H,96,115)/t43-,47-,48-,51-,52-,53-,54-,55+,78-,79-/m0/s1
• InChIKey: UQRQZXJPNMWTAD-XXOZHDNQSA-N
• XLogP: -3.83
• TPSA: 590.45 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.93
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide (CID 170988504) is (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide is CC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NCC(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@](C)(CC)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)Cc1ccccc1.

What is the InChIKey of (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide?

The InChIKey is UQRQZXJPNMWTAD-XXOZHDNQSA-N. The full InChI is InChI=1S/C79H119N19O20/c1-17-78(15,94-62(108)52(31-33-57(81)103)89-68(114)75(9,10)92-63(109)53(86-44(4)100)36-46-38-82-50-28-23-22-27-49(46)50)70(116)84-40-59(105)90-74(7,8)67(113)85-43(3)60(106)91-76(11,12)69(115)96-73(5,6)66(112)83-39-58(104)88-51(30-32-56(80)102)61(107)95-79(16,18-2)72(118)98-41-48(101)37-55(98)65(111)93-77(13,14)71(117)97-34-24-29-54(97)64(110)87-47(42-99)35-45-25-20-19-21-26-45/h19-23,25-28,38,43,47-48,51-55,82,99,101H,17-18,24,29-37,39-42H2,1-16H3,(H2,80,102)(H2,81,103)(H,83,112)(H,84,116)(H,85,113)(H,86,100)(H,87,110)(H,88,104)(H,89,114)(H,90,105)(H,91,106)(H,92,109)(H,93,111)(H,94,108)(H,95,107)(H,96,115)/t43-,47-,48-,51-,52-,53-,54-,55+,78-,79-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide?

(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide has a molecular weight of 1654.93 g/mol, XLogP of -3.83, 42 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylbutanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2R,4S)-4-hydroxy-2-[[1-[(2S)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxobutan-2-yl]pentanediamide is sourced from PubChem (CID 170988504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).