tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C52H73N5O10 — CID 135353468

About tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 135353468) has the molecular formula C52H73N5O10 and a molecular weight of 928.18 g/mol. Its IUPAC name is tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• PubChem CID: 135353468
• Molecular Formula: C52H73N5O10
• Molecular Weight: 928.18 g/mol
• Exact Mass: 927.54
• IUPAC Name: tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
• SMILES: CC(C)(C)OC(=O)NCCCCC(NC(=O)CCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C52H73N5O10/c1-51(2,3)66-47(60)44(30-19-22-33-54-48(61)64-35-37-23-11-10-12-24-37)57-46(59)43(29-18-21-34-55-50(63)67-52(4,5)6)56-45(58)31-13-8-7-9-20-32-53-49(62)65-36-42-40-27-16-14-25-38(40)39-26-15-17-28-41(39)42/h10-12,14-17,23-28,42-44H,7-9,13,18-22,29-36H2,1-6H3,(H,53,62)(H,54,61)(H,55,63)(H,56,58)(H,57,59)
• InChIKey: PGJRWKCXZFGFNT-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 199.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.18
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The IUPAC name of tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 135353468) is tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

What is the SMILES notation for tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The canonical SMILES for tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)NCCCCC(NC(=O)CCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

The InChIKey is PGJRWKCXZFGFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H73N5O10/c1-51(2,3)66-47(60)44(30-19-22-33-54-48(61)64-35-37-23-11-10-12-24-37)57-46(59)43(29-18-21-34-55-50(63)67-52(4,5)6)56-45(58)31-13-8-7-9-20-32-53-49(62)65-36-42-40-27-16-14-25-38(40)39-26-15-17-28-41(39)42/h10-12,14-17,23-28,42-44H,7-9,13,18-22,29-36H2,1-6H3,(H,53,62)(H,54,61)(H,55,63)(H,56,58)(H,57,59).

What are the key properties of tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?

tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 928.18 g/mol, XLogP of 8.97, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[8-(9H-fluoren-9-ylmethoxycarbonylamino)octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 135353468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).