tert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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

C51H92N5O10P — CID 170966208

IUPACtert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)[C@@H](Cc2ccc(CCCP(=O)(CCCCCN)OC(C)(C)C)cc2)CN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C51H92N5O10P/c1-47(2,3)62-43(57)36-53-26-27-54(37-44(58)63-48(4,5)6)30-31-56(39-46(60)65-50(10,11)12)42(35-55(29-28-53)38-45(59)64-49(7,8)9)34-41-23-21-40(22-24-41)20-19-33-67(61,66-51(13,14)15)32-18-16-17-25-52/h21-24,42H,16-20,25-39,52H2,1-15H3/t42-,67?/m0/s1
InChIKeyHESXBWJJCVBIDS-ASLXTYEKSA-N
MW966.30 g/mol
LogP7.34
Rot. Bonds20

About tert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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-aminopentyl-[(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 170966208) has the molecular formula C51H92N5O10P and a molecular weight of 966.30 g/mol. Its IUPAC name is tert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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 Nametert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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 CID170966208
Molecular FormulaC51H92N5O10P
Molecular Weight966.30 g/mol
Exact Mass965.66
IUPAC Nametert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)[C@@H](Cc2ccc(CCCP(=O)(CCCCCN)OC(C)(C)C)cc2)CN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C51H92N5O10P/c1-47(2,3)62-43(57)36-53-26-27-54(37-44(58)63-48(4,5)6)30-31-56(39-46(60)65-50(10,11)12)42(35-55(29-28-53)38-45(59)64-49(7,8)9)34-41-23-21-40(22-24-41)20-19-33-67(61,66-51(13,14)15)32-18-16-17-25-52/h21-24,42H,16-20,25-39,52H2,1-15H3/t42-,67?/m0/s1
InChIKeyHESXBWJJCVBIDS-ASLXTYEKSA-N
XLogP7.34
TPSA170.48 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.30
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

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
(2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate
CID 170966420
tert-butyl 2-[(6R)-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 171065523
tert-butyl 2-[6-[[4-[5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 174211571
tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 122382577
2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 158494578
tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
CID 113366617
2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155220796
tert-butyl 6-amino-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoate
CID 126600140
2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 59079179
2-[(6S)-4,7,10-tris(carboxymethyl)-6-[[4-[3-[ethyl-[3-[3-[ethyl(6-methylheptanoyl)amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-3-oxopropyl]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177239878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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-aminopentyl-[(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 170966208) is tert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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-aminopentyl-[(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-aminopentyl-[(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)(CCCCCN)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-aminopentyl-[(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 HESXBWJJCVBIDS-ASLXTYEKSA-N. The full InChI is InChI=1S/C51H92N5O10P/c1-47(2,3)62-43(57)36-53-26-27-54(37-44(58)63-48(4,5)6)30-31-56(39-46(60)65-50(10,11)12)42(35-55(29-28-53)38-45(59)64-49(7,8)9)34-41-23-21-40(22-24-41)20-19-33-67(61,66-51(13,14)15)32-18-16-17-25-52/h21-24,42H,16-20,25-39,52H2,1-15H3/t42-,67?/m0/s1.
What are the key properties of tert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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-aminopentyl-[(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 966.30 g/mol, XLogP of 7.34, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(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 170966208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).