(4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C37H67N3O12 — CID 54314119

IUPAC(4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C37H67N3O12/c1-33(2,3)48-28(43)22-38(23-29(44)49-34(4,5)6)18-20-40(26(16-17-27(41)42)32(47)52-37(13,14)15)21-19-39(24-30(45)50-35(7,8)9)25-31(46)51-36(10,11)12/h26H,16-25H2,1-15H3,(H,41,42)/t26-/m0/s1
InChIKeySMYLHQLFDXEFSK-SANMLTNESA-N
MW745.95 g/mol
LogP3.83
Rot. Bonds19

About (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 54314119) has the molecular formula C37H67N3O12 and a molecular weight of 745.95 g/mol. Its IUPAC name is (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID54314119
Molecular FormulaC37H67N3O12
Molecular Weight745.95 g/mol
Exact Mass745.47
IUPAC Name(4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C37H67N3O12/c1-33(2,3)48-28(43)22-38(23-29(44)49-34(4,5)6)18-20-40(26(16-17-27(41)42)32(47)52-37(13,14)15)21-19-39(24-30(45)50-35(7,8)9)25-31(46)51-36(10,11)12/h26H,16-25H2,1-15H3,(H,41,42)/t26-/m0/s1
InChIKeySMYLHQLFDXEFSK-SANMLTNESA-N
XLogP3.83
TPSA178.52 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 134205126
(2R)-5-(tert-butoxy)-2-(dimethylamino)-5-oxopentanoic acid
CID 165800140
(2S)-5-(tert-butoxy)-2-(dimethylamino)-5-oxopentanoic acid
CID 165817315
(4R)-5-(tert-butoxy)-4-(dimethylamino)-5-oxopentanoic acid
CID 171689522
4-{4,7-Bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7-triazonan-1-yl}-5-(tert-butoxy)-5-oxopentanoic acid
CID 58038836
2-[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]pentanedioic acid
CID 58671501
4,4'-(4,10-Bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,7-diyl)bis(5-(tert-butoxy)-5-oxopentanoic acid)
CID 72416814
(r)-2-(4,7,10-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)pentanedioic acid
CID 102197704
N(Boc2)Glu-OtBu
CID 10621191
4-(7-(6-Amino-1-(t-butoxy)-1-oxohexan-2-yl)-4,10-bis(2-(t-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)-5-(t-butoxy)-5-oxopentanoic acid
CID 172433102
DOTA-GA(tBu)4
CID 10305533
(R)-5-(tert-Butoxy)-5-oxo-4-(4,7,10-tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)pentanoic acid
CID 11320012

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 54314119) is (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is SMYLHQLFDXEFSK-SANMLTNESA-N. The full InChI is InChI=1S/C37H67N3O12/c1-33(2,3)48-28(43)22-38(23-29(44)49-34(4,5)6)18-20-40(26(16-17-27(41)42)32(47)52-37(13,14)15)21-19-39(24-30(45)50-35(7,8)9)25-31(46)51-36(10,11)12/h26H,16-25H2,1-15H3,(H,41,42)/t26-/m0/s1.
What are the key properties of (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 745.95 g/mol, XLogP of 3.83, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 54314119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).