(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide

C83H126N14O15 — CID 122467941

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide (PubChem CID 122467941) has the molecular formula C83H126N14O15 and a molecular weight of 1560.00 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide
• PubChem CID: 122467941
• Molecular Formula: C83H126N14O15
• Molecular Weight: 1560.00 g/mol
• Exact Mass: 1558.95
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C83H126N14O15/c1-19-52(9)68(80(109)94(17)64(45-50(5)6)73(102)85-61(46-58-34-25-21-26-35-58)71(100)87-67(51(7)8)76(105)88-69(53(10)20-2)82(111)96-41-31-24-32-42-96)90-83(112)91-72(101)63-40-33-43-97(63)79(108)62(44-49(3)4)86-74(103)65(47-59-36-27-22-28-37-59)95(18)81(110)70(56(13)98)89-75(104)66(48-60-38-29-23-30-39-60)93(16)78(107)55(12)92(15)77(106)54(11)84-57(14)99/h21-23,25-30,34-39,49-56,61-70,98H,19-20,24,31-33,40-48H2,1-18H3,(H,84,99)(H,85,102)(H,86,103)(H,87,100)(H,88,105)(H,89,104)(H2,90,91,101,112)/t52-,53-,54-,55-,56+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
• InChIKey: KWLWDCBTGDESGN-LNIVDXMVSA-N
• XLogP: 4.41
• TPSA: 374.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.00
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide (CID 122467941) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(=O)N1CCCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide?

The InChIKey is KWLWDCBTGDESGN-LNIVDXMVSA-N. The full InChI is InChI=1S/C83H126N14O15/c1-19-52(9)68(80(109)94(17)64(45-50(5)6)73(102)85-61(46-58-34-25-21-26-35-58)71(100)87-67(51(7)8)76(105)88-69(53(10)20-2)82(111)96-41-31-24-32-42-96)90-83(112)91-72(101)63-40-33-43-97(63)79(108)62(44-49(3)4)86-74(103)65(47-59-36-27-22-28-37-59)95(18)81(110)70(56(13)98)89-75(104)66(48-60-38-29-23-30-39-60)93(16)78(107)55(12)92(15)77(106)54(11)84-57(14)99/h21-23,25-30,34-39,49-56,61-70,98H,19-20,24,31-33,40-48H2,1-18H3,(H,84,99)(H,85,102)(H,86,103)(H,87,100)(H,88,105)(H,89,104)(H2,90,91,101,112)/t52-,53-,54-,55-,56+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide has a molecular weight of 1560.00 g/mol, XLogP of 4.41, 39 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]-N-[[(2S,3S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122467941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).