(2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide

C83H126N10O15 — CID 158316531

About (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide

(2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (PubChem CID 158316531) has the molecular formula C83H126N10O15 and a molecular weight of 1503.98 g/mol. Its IUPAC name is (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
• PubChem CID: 158316531
• Molecular Formula: C83H126N10O15
• Molecular Weight: 1503.98 g/mol
• Exact Mass: 1502.94
• IUPAC Name: (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide
• SMILES: CCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)C[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC)C(=O)N1CCCCC1)[C@@H](C)OC1CCCCO1
• InChI: InChI=1S/C83H126N10O15/c1-19-70(96)88(14)63(47-58-34-24-20-25-35-58)69(95)51-62(52-107-83(10,11)12)80(103)89(15)64(48-59-36-26-21-27-37-59)68(94)50-61(44-53(2)3)79(102)91(17)66(46-55(6)7)75(98)86-72(57(9)108-71-40-30-33-43-106-71)81(104)92(18)67(49-60-38-28-22-29-39-60)76(99)87-73(82(105)93-41-31-23-32-42-93)77(100)85-56(8)78(101)90(16)65(45-54(4)5)74(97)84-13/h20-22,24-29,34-39,53-57,61-67,71-73H,19,23,30-33,40-52H2,1-18H3,(H,84,97)(H,85,100)(H,86,98)(H,87,99)/t56-,57-,61-,62+,63+,64+,65+,66+,67+,71?,72+,73+/m1/s1
• InChIKey: MGYNAMFGFPNHLV-SJRQFECLSA-N
• XLogP: 7.53
• TPSA: 300.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.98
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The IUPAC name of (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide (CID 158316531) is (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide is CCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)C[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC)C(=O)N1CCCCC1)[C@@H](C)OC1CCCCO1.

What is the InChIKey of (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

The InChIKey is MGYNAMFGFPNHLV-SJRQFECLSA-N. The full InChI is InChI=1S/C83H126N10O15/c1-19-70(96)88(14)63(47-58-34-24-20-25-35-58)69(95)51-62(52-107-83(10,11)12)80(103)89(15)64(48-59-36-26-21-27-37-59)68(94)50-61(44-53(2)3)79(102)91(17)66(46-55(6)7)75(98)86-72(57(9)108-71-40-30-33-43-106-71)81(104)92(18)67(49-60-38-28-22-29-39-60)76(99)87-73(82(105)93-41-31-23-32-42-93)77(100)85-56(8)78(101)90(16)65(45-54(4)5)74(97)84-13/h20-22,24-29,34-39,53-57,61-67,71-73H,19,23,30-33,40-52H2,1-18H3,(H,84,97)(H,85,100)(H,86,98)(H,87,99)/t56-,57-,61-,62+,63+,64+,65+,66+,67+,71?,72+,73+/m1/s1.

What are the key properties of (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide?

(2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide has a molecular weight of 1503.98 g/mol, XLogP of 7.53, 41 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-methyl-N-[(2S)-4-methyl-1-[[(2S,3R)-1-[methyl-[(2S)-1-[[(2S)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-dioxo-3-piperidin-1-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(oxan-2-yloxy)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-5-[methyl-[(2S,5S)-5-[methyl(propanoyl)amino]-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 158316531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).