[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate

C57H93N7O12 — CID 130424305

About [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate (PubChem CID 130424305) has the molecular formula C57H93N7O12 and a molecular weight of 1068.41 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate
• PubChem CID: 130424305
• Molecular Formula: C57H93N7O12
• Molecular Weight: 1068.41 g/mol
• Exact Mass: 1067.69
• IUPAC Name: [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCCNC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC)C(=O)NCC(C)O)C(C)C
• InChI: InChI=1S/C57H93N7O12/c1-15-54(11,37(6)7)33-55(12,51(71)61-29-38(8)65)32-53(9,10)50(70)62-31-45(67)63-41(28-39-19-17-16-18-20-39)49(69)64-40(27-36(4)5)48(68)60-30-44(66)58-25-26-59-52(72)75-42-23-24-57(34-74-57)47(46(42)73-14)56(13)43(76-56)22-21-35(2)3/h16-21,36-38,40-43,46-47,65H,15,22-34H2,1-14H3,(H,58,66)(H,59,72)(H,60,68)(H,61,71)(H,62,70)(H,63,67)(H,64,69)/t38?,40-,41-,42?,43+,46?,47?,54?,55?,56?,57-/m0/s1
• InChIKey: XVQGNYKUZGINIK-OZMLNDATSA-N
• XLogP: 4.78
• TPSA: 267.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.41
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate?

The IUPAC name of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate (CID 130424305) is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate.

What is the SMILES notation for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate?

The canonical SMILES for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate is CCC(C)(CC(C)(CC(C)(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCCNC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC)C(=O)NCC(C)O)C(C)C.

What is the InChIKey of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate?

The InChIKey is XVQGNYKUZGINIK-OZMLNDATSA-N. The full InChI is InChI=1S/C57H93N7O12/c1-15-54(11,37(6)7)33-55(12,51(71)61-29-38(8)65)32-53(9,10)50(70)62-31-45(67)63-41(28-39-19-17-16-18-20-39)49(69)64-40(27-36(4)5)48(68)60-30-44(66)58-25-26-59-52(72)75-42-23-24-57(34-74-57)47(46(42)73-14)56(13)43(76-56)22-21-35(2)3/h16-21,36-38,40-43,46-47,65H,15,22-34H2,1-14H3,(H,58,66)(H,59,72)(H,60,68)(H,61,71)(H,62,70)(H,63,67)(H,64,69)/t38?,40-,41-,42?,43+,46?,47?,54?,55?,56?,57-/m0/s1.

What are the key properties of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate?

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate has a molecular weight of 1068.41 g/mol, XLogP of 4.78, 30 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[6-ethyl-4-(2-hydroxypropylcarbamoyl)-2,2,4,6,7-pentamethyloctanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 130424305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).