tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate

C44H55N5O7S — CID 68765007

About tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate

tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate (PubChem CID 68765007) has the molecular formula C44H55N5O7S and a molecular weight of 798.02 g/mol. Its IUPAC name is tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate
• PubChem CID: 68765007
• Molecular Formula: C44H55N5O7S
• Molecular Weight: 798.02 g/mol
• Exact Mass: 797.38
• IUPAC Name: tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate
• SMILES: CC(NCC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CSCC1C(=O)NC1CCCc2ccccc21
• InChI: InChI=1S/C44H55N5O7S/c1-28(46-24-39(50)56-44(2,3)4)40(51)48-37(42(53)49-27-57-26-38(49)41(52)47-36-22-13-15-29-14-5-6-16-30(29)36)21-11-12-23-45-43(54)55-25-35-33-19-9-7-17-31(33)32-18-8-10-20-34(32)35/h5-10,14,16-20,28,35-38,46H,11-13,15,21-27H2,1-4H3,(H,45,54)(H,47,52)(H,48,51)
• InChIKey: HPQFCQKEXLCVFI-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.02
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate (CID 68765007) is tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate is CC(NCC(=O)OC(C)(C)C)C(=O)NC(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CSCC1C(=O)NC1CCCc2ccccc21.

What is the InChIKey of tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate?

The InChIKey is HPQFCQKEXLCVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O7S/c1-28(46-24-39(50)56-44(2,3)4)40(51)48-37(42(53)49-27-57-26-38(49)41(52)47-36-22-13-15-29-14-5-6-16-30(29)36)21-11-12-23-45-43(54)55-25-35-33-19-9-7-17-31(33)32-18-8-10-20-34(32)35/h5-10,14,16-20,28,35-38,46H,11-13,15,21-27H2,1-4H3,(H,45,54)(H,47,52)(H,48,51).

What are the key properties of tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate?

tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate has a molecular weight of 798.02 g/mol, XLogP of 5.60, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-1,3-thiazolidin-3-yl]hexan-2-yl]amino]-1-oxopropan-2-yl]amino]acetate is sourced from PubChem (CID 68765007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).