(3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C59H100N10O12 — CID 122467657

About (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 122467657) has the molecular formula C59H100N10O12 and a molecular weight of 1141.51 g/mol. Its IUPAC name is (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 122467657
• Molecular Formula: C59H100N10O12
• Molecular Weight: 1141.51 g/mol
• Exact Mass: 1140.75
• IUPAC Name: (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: CC[C@H](C)CC(=O)N[C@@H](C(=O)N(C)CCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](CC(=O)N[C@H](CC(=O)N(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)C)[C@@H](C)O)CC(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C59H100N10O12/c1-18-40(6)33-48(71)62-52(57(79)69-28-23-20-24-29-69)56(78)64(13)30-27-50(73)66(15)47(34-42-25-21-19-22-26-42)55(77)65(14)43(31-38(2)3)35-49(72)60-44(41(7)70)36-51(74)68(17)58(80)67(16)46(32-39(4)5)53(75)61-45(54(76)63(11)12)37-81-59(8,9)10/h19,21-22,25-26,38-41,43-47,52,70H,18,20,23-24,27-37H2,1-17H3,(H,60,72)(H,61,75)(H,62,71)/t40-,41+,43-,44+,45-,46-,47-,52-/m0/s1
• InChIKey: PMDURZBNHKCGTJ-ZGAPJGRCSA-N
• XLogP: 3.67
• TPSA: 258.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.51
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 122467657) is (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is CC[C@H](C)CC(=O)N[C@@H](C(=O)N(C)CCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](CC(=O)N[C@H](CC(=O)N(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)C)[C@@H](C)O)CC(C)C)C(=O)N1CCCCC1.

What is the InChIKey of (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is PMDURZBNHKCGTJ-ZGAPJGRCSA-N. The full InChI is InChI=1S/C59H100N10O12/c1-18-40(6)33-48(71)62-52(57(79)69-28-23-20-24-29-69)56(78)64(13)30-27-50(73)66(15)47(34-42-25-21-19-22-26-42)55(77)65(14)43(31-38(2)3)35-49(72)60-44(41(7)70)36-51(74)68(17)58(80)67(16)46(32-39(4)5)53(75)61-45(54(76)63(11)12)37-81-59(8,9)10/h19,21-22,25-26,38-41,43-47,52,70H,18,20,23-24,27-37H2,1-17H3,(H,60,72)(H,61,75)(H,62,71)/t40-,41+,43-,44+,45-,46-,47-,52-/m0/s1.

What are the key properties of (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

(3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 1141.51 g/mol, XLogP of 3.67, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3R,4R)-1-[[[(2S)-1-[[(2S)-1-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]-methylamino]-4-hydroxy-1-oxopentan-3-yl]-5-methyl-3-[methyl-[(2S)-2-[methyl-[3-[methyl-[(2S)-2-[[(3S)-3-methylpentanoyl]amino]-3-oxo-3-piperidin-1-ylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 122467657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).