methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate

C54H46N4O10 — CID 11814953

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate (PubChem CID 11814953) has the molecular formula C54H46N4O10 and a molecular weight of 910.98 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate
• PubChem CID: 11814953
• Molecular Formula: C54H46N4O10
• Molecular Weight: 910.98 g/mol
• Exact Mass: 910.32
• IUPAC Name: methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate
• SMILES: COC(=O)[C@H](CCc1nc2c(-c3cccc4oc(CC[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)OC)nc34)cccc2o1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C54H46N4O10/c1-63-51(59)43(55-53(61)65-29-41-35-17-7-3-13-31(35)32-14-4-8-18-36(32)41)25-27-47-57-49-39(21-11-23-45(49)67-47)40-22-12-24-46-50(40)58-48(68-46)28-26-44(52(60)64-2)56-54(62)66-30-42-37-19-9-5-15-33(37)34-16-6-10-20-38(34)42/h3-24,41-44H,25-30H2,1-2H3,(H,55,61)(H,56,62)/t43-,44-/m0/s1
• InChIKey: KJKGSEFGPBHWMO-CXNSMIOJSA-N
• XLogP: 9.66
• TPSA: 181.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.98
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate?

The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate (CID 11814953) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate.

What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate?

The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate is COC(=O)[C@H](CCc1nc2c(-c3cccc4oc(CC[C@H](NC(=O)OCC5c6ccccc6-c6ccccc65)C(=O)OC)nc34)cccc2o1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate?

The InChIKey is KJKGSEFGPBHWMO-CXNSMIOJSA-N. The full InChI is InChI=1S/C54H46N4O10/c1-63-51(59)43(55-53(61)65-29-41-35-17-7-3-13-31(35)32-14-4-8-18-36(32)41)25-27-47-57-49-39(21-11-23-45(49)67-47)40-22-12-24-46-50(40)58-48(68-46)28-26-44(52(60)64-2)56-54(62)66-30-42-37-19-9-5-15-33(37)34-16-6-10-20-38(34)42/h3-24,41-44H,25-30H2,1-2H3,(H,55,61)(H,56,62)/t43-,44-/m0/s1.

What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate?

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate has a molecular weight of 910.98 g/mol, XLogP of 9.66, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-[2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutyl]-1,3-benzoxazol-4-yl]-1,3-benzoxazol-2-yl]butanoate is sourced from PubChem (CID 11814953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).