(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid

C39H61N3O10Si — CID 169025210

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid (PubChem CID 169025210) has the molecular formula C39H61N3O10Si and a molecular weight of 760.01 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid
• PubChem CID: 169025210
• Molecular Formula: C39H61N3O10Si
• Molecular Weight: 760.01 g/mol
• Exact Mass: 759.41
• IUPAC Name: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid
• SMILES: CC(C)[Si](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN(C)C(=O)NCCCC[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)(C(C)C)C(C)C
• InChI: InChI=1S/C39H61N3O10Si/c1-24(2)53(25(3)4,26(5)6)52-23-34(44)36(46)35(45)33(43)21-41(7)38(49)40-20-14-13-19-32(37(47)48)42(8)39(50)51-22-31-29-17-11-9-15-27(29)28-16-10-12-18-30(28)31/h9-12,15-18,24-26,31-36,43-46H,13-14,19-23H2,1-8H3,(H,40,49)(H,47,48)/t32-,33-,34+,35+,36+/m0/s1
• InChIKey: FVGGWERGMRIXOK-JFKVGHNISA-N
• XLogP: 4.77
• TPSA: 189.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.01
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid (CID 169025210) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid is CC(C)[Si](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN(C)C(=O)NCCCC[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)(C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid?

The InChIKey is FVGGWERGMRIXOK-JFKVGHNISA-N. The full InChI is InChI=1S/C39H61N3O10Si/c1-24(2)53(25(3)4,26(5)6)52-23-34(44)36(46)35(45)33(43)21-41(7)38(49)40-20-14-13-19-32(37(47)48)42(8)39(50)51-22-31-29-17-11-9-15-27(29)28-16-10-12-18-30(28)31/h9-12,15-18,24-26,31-36,43-46H,13-14,19-23H2,1-8H3,(H,40,49)(H,47,48)/t32-,33-,34+,35+,36+/m0/s1.

What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid?

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid has a molecular weight of 760.01 g/mol, XLogP of 4.77, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 169025210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).