9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate

C54H53N3O6S — CID 131730614

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate (PubChem CID 131730614) has the molecular formula C54H53N3O6S and a molecular weight of 872.10 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
• PubChem CID: 131730614
• Molecular Formula: C54H53N3O6S
• Molecular Weight: 872.10 g/mol
• Exact Mass: 871.37
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
• SMILES: CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C54H53N3O6S/c1-4-61-52(62-5-2)37(3)57(34-38-36-64-49-32-20-19-27-42(38)49)51(59)48(55-53(60)63-35-47-45-30-17-15-28-43(45)44-29-16-18-31-46(44)47)33-50(58)56-54(39-21-9-6-10-22-39,40-23-11-7-12-24-40)41-25-13-8-14-26-41/h6-32,36-37,47-48,52H,4-5,33-35H2,1-3H3,(H,55,60)(H,56,58)/t37-,48-/m0/s1
• InChIKey: RGKQMJPXXZNAAX-PSRXKDJPSA-N
• XLogP: 10.42
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.10
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate (CID 131730614) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate is CCOC(OCC)[C@H](C)N(Cc1csc2ccccc12)C(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?

The InChIKey is RGKQMJPXXZNAAX-PSRXKDJPSA-N. The full InChI is InChI=1S/C54H53N3O6S/c1-4-61-52(62-5-2)37(3)57(34-38-36-64-49-32-20-19-27-42(38)49)51(59)48(55-53(60)63-35-47-45-30-17-15-28-43(45)44-29-16-18-31-46(44)47)33-50(58)56-54(39-21-9-6-10-22-39,40-23-11-7-12-24-40)41-25-13-8-14-26-41/h6-32,36-37,47-48,52H,4-5,33-35H2,1-3H3,(H,55,60)(H,56,58)/t37-,48-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate has a molecular weight of 872.10 g/mol, XLogP of 10.42, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate is sourced from PubChem (CID 131730614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).