tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate

C40H52N8O8 — CID 59365052

About tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate

tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate (PubChem CID 59365052) has the molecular formula C40H52N8O8 and a molecular weight of 772.90 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate
• PubChem CID: 59365052
• Molecular Formula: C40H52N8O8
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.39
• IUPAC Name: tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C40H52N8O8/c1-40(2,3)56-36(51)25-16-18-26(19-17-25)47-35(50)33(15-9-21-45-38(42)53)48-34(49)32(14-8-20-44-37(41)52)43-22-23-46-39(54)55-24-31-29-12-6-4-10-27(29)28-11-5-7-13-30(28)31/h4-7,10-13,16-19,31-33,43H,8-9,14-15,20-24H2,1-3H3,(H,46,54)(H,47,50)(H,48,49)(H3,41,44,52)(H3,42,45,53)/t32-,33-/m0/s1
• InChIKey: RSKVFWIBSKSBLY-LQJZCPKCSA-N
• XLogP: 3.46
• TPSA: 245.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	8
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 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate (CID 59365052) is tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate?

The InChIKey is RSKVFWIBSKSBLY-LQJZCPKCSA-N. The full InChI is InChI=1S/C40H52N8O8/c1-40(2,3)56-36(51)25-16-18-26(19-17-25)47-35(50)33(15-9-21-45-38(42)53)48-34(49)32(14-8-20-44-37(41)52)43-22-23-46-39(54)55-24-31-29-12-6-4-10-27(29)28-11-5-7-13-30(28)31/h4-7,10-13,16-19,31-33,43H,8-9,14-15,20-24H2,1-3H3,(H,46,54)(H,47,50)(H,48,49)(H3,41,44,52)(H3,42,45,53)/t32-,33-/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate?

tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate has a molecular weight of 772.90 g/mol, XLogP of 3.46, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]pentanoyl]amino]pentanoyl]amino]benzoate is sourced from PubChem (CID 59365052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).