benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate

C42H43N5O9 — CID 171052923

About benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate

benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate (PubChem CID 171052923) has the molecular formula C42H43N5O9 and a molecular weight of 761.83 g/mol. Its IUPAC name is benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate
• PubChem CID: 171052923
• Molecular Formula: C42H43N5O9
• Molecular Weight: 761.83 g/mol
• Exact Mass: 761.31
• IUPAC Name: benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate
• SMILES: O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCOC1(C(=O)OCc2ccccc2)CC1
• InChI: InChI=1S/C42H43N5O9/c48-36(23-45-41(53)55-26-34-32-17-9-7-15-30(32)31-16-8-10-18-33(31)34)43-24-38(50)47-35(21-28-11-3-1-4-12-28)39(51)44-22-37(49)46-27-56-42(19-20-42)40(52)54-25-29-13-5-2-6-14-29/h1-18,34-35H,19-27H2,(H,43,48)(H,44,51)(H,45,53)(H,46,49)(H,47,50)
• InChIKey: STNCENOUHKFYOF-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 190.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.83
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate?

The IUPAC name of benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate (CID 171052923) is benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate.

What is the SMILES notation for benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate?

The canonical SMILES for benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate is O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCOC1(C(=O)OCc2ccccc2)CC1.

What is the InChIKey of benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate?

The InChIKey is STNCENOUHKFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N5O9/c48-36(23-45-41(53)55-26-34-32-17-9-7-15-30(32)31-16-8-10-18-33(31)34)43-24-38(50)47-35(21-28-11-3-1-4-12-28)39(51)44-22-37(49)46-27-56-42(19-20-42)40(52)54-25-29-13-5-2-6-14-29/h1-18,34-35H,19-27H2,(H,43,48)(H,44,51)(H,45,53)(H,46,49)(H,47,50).

What are the key properties of benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate?

benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate has a molecular weight of 761.83 g/mol, XLogP of 2.85, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 171052923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).