(2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide

C78H126IN13O14 — CID 166795535

About (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide

(2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide (PubChem CID 166795535) has the molecular formula C78H126IN13O14 and a molecular weight of 1596.85 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide
• PubChem CID: 166795535
• Molecular Formula: C78H126IN13O14
• Molecular Weight: 1596.85 g/mol
• Exact Mass: 1595.86
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide
• SMILES: CCCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NC)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(=O)NC)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](CC(C)C)NC(=O)CC(NC(=O)[C@@H](I)[C@@H](C)CC)C(=O)N1CCCCC1)[C@@H](C)O
• InChI: InChI=1S/C78H126IN13O14/c1-19-21-37-92(47-66(96)87(15)60(42-50(7)8)70(98)84-58(41-49(5)6)76(104)89(17)62(69(97)81-14)44-54-31-25-22-26-32-54)78(106)68(53(12)93)86-72(100)61(43-51(9)10)88(16)74(102)56(35-36-64(94)80-13)83-71(99)63(45-55-33-27-23-28-34-55)90(18)75(103)57(40-48(3)4)82-65(95)46-59(77(105)91-38-29-24-30-39-91)85-73(101)67(79)52(11)20-2/h22-23,25-28,31-34,48-53,56-63,67-68,93H,19-21,24,29-30,35-47H2,1-18H3,(H,80,94)(H,81,97)(H,82,95)(H,83,99)(H,84,98)(H,85,101)(H,86,100)/t52-,53+,56-,57+,58-,59?,60-,61-,62-,63-,67-,68-/m0/s1
• InChIKey: RGUJCTJDJAIWOR-DILOXWHXSA-N
• XLogP: 4.92
• TPSA: 345.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 44
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.85
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide (CID 166795535) is (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide is CCCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NC)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(=O)NC)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](CC(C)C)NC(=O)CC(NC(=O)[C@@H](I)[C@@H](C)CC)C(=O)N1CCCCC1)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide?

The InChIKey is RGUJCTJDJAIWOR-DILOXWHXSA-N. The full InChI is InChI=1S/C78H126IN13O14/c1-19-21-37-92(47-66(96)87(15)60(42-50(7)8)70(98)84-58(41-49(5)6)76(104)89(17)62(69(97)81-14)44-54-31-25-22-26-32-54)78(106)68(53(12)93)86-72(100)61(43-51(9)10)88(16)74(102)56(35-36-64(94)80-13)83-71(99)63(45-55-33-27-23-28-34-55)90(18)75(103)57(40-48(3)4)82-65(95)46-59(77(105)91-38-29-24-30-39-91)85-73(101)67(79)52(11)20-2/h22-23,25-28,31-34,48-53,56-63,67-68,93H,19-21,24,29-30,35-47H2,1-18H3,(H,80,94)(H,81,97)(H,82,95)(H,83,99)(H,84,98)(H,85,101)(H,86,100)/t52-,53+,56-,57+,58-,59?,60-,61-,62-,63-,67-,68-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide?

(2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide has a molecular weight of 1596.85 g/mol, XLogP of 4.92, 44 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S,3R)-1-[butyl-[2-[methyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[methyl-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-[[(2S,3S)-2-iodo-3-methylpentanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoyl]amino]-N,N'-dimethylpentanediamide is sourced from PubChem (CID 166795535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).