(2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid

C45H67NO8S — CID 71294503

About (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid

(2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid (PubChem CID 71294503) has the molecular formula C45H67NO8S and a molecular weight of 782.10 g/mol. Its IUPAC name is (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid.

Molecular Properties

• Compound Name: (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid
• PubChem CID: 71294503
• Molecular Formula: C45H67NO8S
• Molecular Weight: 782.10 g/mol
• Exact Mass: 781.46
• IUPAC Name: (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid
• SMILES: CCCCCCCC[C@@H](C(=O)O)C(C)CC(C(=O)O)C(CCCCCCC)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H67NO8S/c1-7-9-11-13-15-16-22-32(41(47)48)31(3)28-37(42(49)50)40(27-17-14-12-10-8-2)55-30-39(43(51)54-45(4,5)6)46-44(52)53-29-38-35-25-20-18-23-33(35)34-24-19-21-26-36(34)38/h18-21,23-26,31-32,37-40H,7-17,22,27-30H2,1-6H3,(H,46,52)(H,47,48)(H,49,50)/t31?,32-,37?,39+,40?/m1/s1
• InChIKey: LBULRCYVUKSDQS-DUGACQTBSA-N
• XLogP: 10.88
• TPSA: 139.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.10
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid?

The IUPAC name of (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid (CID 71294503) is (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid.

What is the SMILES notation for (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid?

The canonical SMILES for (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid is CCCCCCCC[C@@H](C(=O)O)C(C)CC(C(=O)O)C(CCCCCCC)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.

What is the InChIKey of (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid?

The InChIKey is LBULRCYVUKSDQS-DUGACQTBSA-N. The full InChI is InChI=1S/C45H67NO8S/c1-7-9-11-13-15-16-22-32(41(47)48)31(3)28-37(42(49)50)40(27-17-14-12-10-8-2)55-30-39(43(51)54-45(4,5)6)46-44(52)53-29-38-35-25-20-18-23-33(35)34-24-19-21-26-36(34)38/h18-21,23-26,31-32,37-40H,7-17,22,27-30H2,1-6H3,(H,46,52)(H,47,48)(H,49,50)/t31?,32-,37?,39+,40?/m1/s1.

What are the key properties of (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid?

(2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid has a molecular weight of 782.10 g/mol, XLogP of 10.88, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid is sourced from PubChem (CID 71294503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).