[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C62H107N7O15 — CID 134534869

About [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate

[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 134534869) has the molecular formula C62H107N7O15 and a molecular weight of 1190.57 g/mol. Its IUPAC name is [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 134534869
• Molecular Formula: C62H107N7O15
• Molecular Weight: 1190.57 g/mol
• Exact Mass: 1189.78
• IUPAC Name: [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)[C@H](C)NC(=O)CCCC(=O)OCC(O)OC(CO)CC(C)(C)CC(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C62H107N7O15/c1-17-41(8)55(68(14)60(78)54(40(6)7)67-59(77)53(63-13)39(4)5)48(80-15)33-50(72)69-30-22-26-47(69)56(81-16)42(9)57(75)66-46(32-44-24-19-18-20-25-44)58(76)64-29-23-31-82-61(79)43(10)65-49(71)27-21-28-51(73)83-37-52(74)84-45(36-70)35-62(11,12)34-38(2)3/h18-20,24-25,38-43,45-48,52-56,63,70,74H,17,21-23,26-37H2,1-16H3,(H,64,76)(H,65,71)(H,66,75)(H,67,77)/t41-,42+,43-,45?,46-,47-,48+,52?,53-,54-,55-,56+/m0/s1
• InChIKey: PIHNJKOYOUGXSM-DKNMPMLASA-N
• XLogP: 4.45
• TPSA: 289.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 134534869) is [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCOC(=O)[C@H](C)NC(=O)CCCC(=O)OCC(O)OC(CO)CC(C)(C)CC(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is PIHNJKOYOUGXSM-DKNMPMLASA-N. The full InChI is InChI=1S/C62H107N7O15/c1-17-41(8)55(68(14)60(78)54(40(6)7)67-59(77)53(63-13)39(4)5)48(80-15)33-50(72)69-30-22-26-47(69)56(81-16)42(9)57(75)66-46(32-44-24-19-18-20-25-44)58(76)64-29-23-31-82-61(79)43(10)65-49(71)27-21-28-51(73)83-37-52(74)84-45(36-70)35-62(11,12)34-38(2)3/h18-20,24-25,38-43,45-48,52-56,63,70,74H,17,21-23,26-37H2,1-16H3,(H,64,76)(H,65,71)(H,66,75)(H,67,77)/t41-,42+,43-,45?,46-,47-,48+,52?,53-,54-,55-,56+/m0/s1.

What are the key properties of [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1190.57 g/mol, XLogP of 4.45, 40 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] 5-[[(2S)-1-[3-[[(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 134534869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).