[(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate

C56H78N2O11 — CID 134960709

About [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate

[(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate (PubChem CID 134960709) has the molecular formula C56H78N2O11 and a molecular weight of 955.24 g/mol. Its IUPAC name is [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate
• PubChem CID: 134960709
• Molecular Formula: C56H78N2O11
• Molecular Weight: 955.24 g/mol
• Exact Mass: 954.56
• IUPAC Name: [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate
• SMILES: CC[C@H](C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC)[C@@H](C)[C@H](C/C=C(\C)C(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](C)CC)OCc1ccc(OC)cc1
• InChI: InChI=1S/C56H78N2O11/c1-15-34(4)48(57-55(63)66-33-46-44-24-20-18-22-42(44)43-23-19-21-25-45(43)46)51(59)58(13)39(9)53(61)67-49(35(5)16-2)38(8)47(65-32-40-27-29-41(64-14)30-28-40)31-26-37(7)52(60)68-50(36(6)17-3)54(62)69-56(10,11)12/h18-30,34-36,38-39,46-50H,15-17,31-33H2,1-14H3,(H,57,63)/b37-26+/t34-,35-,36-,38-,39-,47-,48-,49+,50+/m0/s1
• InChIKey: BQPNTVLVERVHCN-KUCGYHKBSA-N
• XLogP: 10.61
• TPSA: 156.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.24
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate?

The IUPAC name of [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate (CID 134960709) is [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate.

What is the SMILES notation for [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate?

The canonical SMILES for [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate is CC[C@H](C)[C@@H](OC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC)[C@@H](C)[C@H](C/C=C(\C)C(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](C)CC)OCc1ccc(OC)cc1.

What is the InChIKey of [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate?

The InChIKey is BQPNTVLVERVHCN-KUCGYHKBSA-N. The full InChI is InChI=1S/C56H78N2O11/c1-15-34(4)48(57-55(63)66-33-46-44-24-20-18-22-42(44)43-23-19-21-25-45(43)46)51(59)58(13)39(9)53(61)67-49(35(5)16-2)38(8)47(65-32-40-27-29-41(64-14)30-28-40)31-26-37(7)52(60)68-50(36(6)17-3)54(62)69-56(10,11)12/h18-30,34-36,38-39,46-50H,15-17,31-33H2,1-14H3,(H,57,63)/b37-26+/t34-,35-,36-,38-,39-,47-,48-,49+,50+/m0/s1.

What are the key properties of [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate?

[(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate has a molecular weight of 955.24 g/mol, XLogP of 10.61, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl] (E,5S,6S,7R,8S)-7-[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,6,8-trimethyldec-2-enoate is sourced from PubChem (CID 134960709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).