tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C52H71N3O15 — CID 139509425

About tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 139509425) has the molecular formula C52H71N3O15 and a molecular weight of 978.15 g/mol. Its IUPAC name is tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• PubChem CID: 139509425
• Molecular Formula: C52H71N3O15
• Molecular Weight: 978.15 g/mol
• Exact Mass: 977.49
• IUPAC Name: tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
• SMILES: C#CCOCC(COCC#C)(COCC#C)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C52H71N3O15/c1-7-22-66-38-52(39-67-23-8-2,40-68-24-9-3)55-48(57)20-25-60-27-29-62-31-33-64-35-36-65-34-32-63-30-28-61-26-21-53-47(56)19-18-46(49(58)70-51(4,5)6)54-50(59)69-37-45-43-16-12-10-14-41(43)42-15-11-13-17-44(42)45/h1-3,10-17,45-46H,18-40H2,4-6H3,(H,53,56)(H,54,59)(H,55,57)/t46-/m0/s1
• InChIKey: OPVJZKVUWHHWQK-DXQCBLCSSA-N
• XLogP: 3.43
• TPSA: 205.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.15
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The IUPAC name of tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 139509425) is tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The canonical SMILES for tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is C#CCOCC(COCC#C)(COCC#C)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

The InChIKey is OPVJZKVUWHHWQK-DXQCBLCSSA-N. The full InChI is InChI=1S/C52H71N3O15/c1-7-22-66-38-52(39-67-23-8-2,40-68-24-9-3)55-48(57)20-25-60-27-29-62-31-33-64-35-36-65-34-32-63-30-28-61-26-21-53-47(56)19-18-46(49(58)70-51(4,5)6)54-50(59)69-37-45-43-16-12-10-14-41(43)42-15-11-13-17-44(42)45/h1-3,10-17,45-46H,18-40H2,4-6H3,(H,53,56)(H,54,59)(H,55,57)/t46-/m0/s1.

What are the key properties of tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?

tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 978.15 g/mol, XLogP of 3.43, 38 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 139509425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).