2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C54H57N5O12 — CID 164704825

About 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 164704825) has the molecular formula C54H57N5O12 and a molecular weight of 968.07 g/mol. Its IUPAC name is 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• PubChem CID: 164704825
• Molecular Formula: C54H57N5O12
• Molecular Weight: 968.07 g/mol
• Exact Mass: 967.40
• IUPAC Name: 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
• SMILES: CN(C(=O)OC(C)(C)C)C(=NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1c(O)ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc12)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C54H57N5O12/c1-53(2,3)70-51(66)58(7)49(59(8)52(67)71-54(4,5)6)55-27-15-22-42(57-50(65)68-30-41-34-18-11-9-16-32(34)33-17-10-12-19-35(33)41)47(62)56-29-40-43(61)26-25-39-45(36-20-13-14-21-37(36)48(63)64)38-24-23-31(60)28-44(38)69-46(39)40/h9-14,16-21,23-26,28,41-42,61H,15,22,27,29-30H2,1-8H3,(H,56,62)(H,57,65)(H,63,64)
• InChIKey: IODZCDZXYHFTKM-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 226.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.07
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The IUPAC name of 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (CID 164704825) is 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

What is the SMILES notation for 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The canonical SMILES for 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is CN(C(=O)OC(C)(C)C)C(=NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1c(O)ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc12)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

The InChIKey is IODZCDZXYHFTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57N5O12/c1-53(2,3)70-51(66)58(7)49(59(8)52(67)71-54(4,5)6)55-27-15-22-42(57-50(65)68-30-41-34-18-11-9-16-32(34)33-17-10-12-19-35(33)41)47(62)56-29-40-43(61)26-25-39-45(36-20-13-14-21-37(36)48(63)64)38-24-23-31(60)28-44(38)69-46(39)40/h9-14,16-21,23-26,28,41-42,61H,15,22,27,29-30H2,1-8H3,(H,56,62)(H,57,65)(H,63,64).

What are the key properties of 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?

2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 968.07 g/mol, XLogP of 9.36, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 164704825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).