tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C59H94N5O12P — CID 174213289

About tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 174213289) has the molecular formula C59H94N5O12P and a molecular weight of 1096.40 g/mol. Its IUPAC name is tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 174213289
• Molecular Formula: C59H94N5O12P
• Molecular Weight: 1096.40 g/mol
• Exact Mass: 1095.66
• IUPAC Name: tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)[C@@H](Cc2ccc(CCCP(=O)(CCCCCN3C(=O)c4ccccc4C3=O)OC(C)(C)C)cc2)CN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C59H94N5O12P/c1-55(2,3)72-49(65)40-60-30-31-61(41-50(66)73-56(4,5)6)34-35-63(43-52(68)75-58(10,11)12)46(39-62(33-32-60)42-51(67)74-57(7,8)9)38-45-27-25-44(26-28-45)22-21-37-77(71,76-59(13,14)15)36-20-16-19-29-64-53(69)47-23-17-18-24-48(47)54(64)70/h17-18,23-28,46H,16,19-22,29-43H2,1-15H3/t46-,77?/m0/s1
• InChIKey: NBPPFBDLFHTQTE-ARQCBXLLSA-N
• XLogP: 8.68
• TPSA: 181.84 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.40
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 174213289) is tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)[C@@H](Cc2ccc(CCCP(=O)(CCCCCN3C(=O)c4ccccc4C3=O)OC(C)(C)C)cc2)CN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is NBPPFBDLFHTQTE-ARQCBXLLSA-N. The full InChI is InChI=1S/C59H94N5O12P/c1-55(2,3)72-49(65)40-60-30-31-61(41-50(66)73-56(4,5)6)34-35-63(43-52(68)75-58(10,11)12)46(39-62(33-32-60)42-51(67)74-57(7,8)9)38-45-27-25-44(26-28-45)22-21-37-77(71,76-59(13,14)15)36-20-16-19-29-64-53(69)47-23-17-18-24-48(47)54(64)70/h17-18,23-28,46H,16,19-22,29-43H2,1-15H3/t46-,77?/m0/s1.

What are the key properties of tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1096.40 g/mol, XLogP of 8.68, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(6S)-6-[[4-[3-[5-(1,3-dioxoisoindol-2-yl)pentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 174213289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).