9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate

C49H62N8O18 — CID 25221051

About 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate

9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate (PubChem CID 25221051) has the molecular formula C49H62N8O18 and a molecular weight of 1051.07 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate
• PubChem CID: 25221051
• Molecular Formula: C49H62N8O18
• Molecular Weight: 1051.07 g/mol
• Exact Mass: 1050.42
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate
• SMILES: NC(=O)[C@H](CCCCC1C(=O)C=CC1=O)NC(=O)[C@H](CCCCNC(=O)CONC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)COCCOCNC(=O)OCCOCCNC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C49H62N8O18/c50-45(64)37(14-6-5-13-35-39(58)16-17-40(35)59)55-46(65)38(15-7-8-20-51-41(60)29-74-56-49(68)73-27-36-33-11-3-1-9-31(33)32-10-2-4-12-34(32)36)54-42(61)28-70-23-24-71-30-53-47(66)72-26-25-69-22-21-52-48(67)75-57-43(62)18-19-44(57)63/h1-4,9-12,16-17,35-38H,5-8,13-15,18-30H2,(H2,50,64)(H,51,60)(H,52,67)(H,53,66)(H,54,61)(H,55,65)(H,56,68)/t37-,38-/m0/s1
• InChIKey: UYJBPCBBTGKTPO-UWXQCODUSA-N
• XLogP: 0.61
• TPSA: 353.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.07
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate (CID 25221051) is 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate is NC(=O)[C@H](CCCCC1C(=O)C=CC1=O)NC(=O)[C@H](CCCCNC(=O)CONC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)COCCOCNC(=O)OCCOCCNC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate?

The InChIKey is UYJBPCBBTGKTPO-UWXQCODUSA-N. The full InChI is InChI=1S/C49H62N8O18/c50-45(64)37(14-6-5-13-35-39(58)16-17-40(35)59)55-46(65)38(15-7-8-20-51-41(60)29-74-56-49(68)73-27-36-33-11-3-1-9-31(33)32-10-2-4-12-34(32)36)54-42(61)28-70-23-24-71-30-53-47(66)72-26-25-69-22-21-52-48(67)75-57-43(62)18-19-44(57)63/h1-4,9-12,16-17,35-38H,5-8,13-15,18-30H2,(H2,50,64)(H,51,60)(H,52,67)(H,53,66)(H,54,61)(H,55,65)(H,56,68)/t37-,38-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate?

9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate has a molecular weight of 1051.07 g/mol, XLogP of 0.61, 33 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[[(5S)-6-[[(2S)-1-amino-6-(2,5-dioxocyclopent-3-en-1-yl)-1-oxohexan-2-yl]amino]-5-[[2-[2-[[2-[2-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]ethoxy]ethoxycarbonylamino]methoxy]ethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]carbamate is sourced from PubChem (CID 25221051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).