[3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate

C38H54ClN3O12 — CID 90983802

IUPAC[3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate
SMILESCNCC(=O)OCC(COc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(=O)CNC(=O)OC(C)(C)C)cc2)cc1)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C38H54ClN3O12/c1-36(2,3)53-34(46)41-20-32(44)51-29(18-39)22-48-27-14-10-25(11-15-27)38(7,8)26-12-16-28(17-13-26)49-23-30(24-50-31(43)19-40-9)52-33(45)21-42-35(47)54-37(4,5)6/h10-17,29-30,40H,18-24H2,1-9H3,(H,41,46)(H,42,47)
InChIKeyQDZFIVWZDPGECI-UHFFFAOYSA-N
MW780.31 g/mol
LogP4.64
Rot. Bonds19

About [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate

[3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate (PubChem CID 90983802) has the molecular formula C38H54ClN3O12 and a molecular weight of 780.31 g/mol. Its IUPAC name is [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate.

Molecular Properties

Compound Name[3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate
PubChem CID90983802
Molecular FormulaC38H54ClN3O12
Molecular Weight780.31 g/mol
Exact Mass779.34
IUPAC Name[3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate
SMILESCNCC(=O)OCC(COc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(=O)CNC(=O)OC(C)(C)C)cc2)cc1)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C38H54ClN3O12/c1-36(2,3)53-34(46)41-20-32(44)51-29(18-39)22-48-27-14-10-25(11-15-27)38(7,8)26-12-16-28(17-13-26)49-23-30(24-50-31(43)19-40-9)52-33(45)21-42-35(47)54-37(4,5)6/h10-17,29-30,40H,18-24H2,1-9H3,(H,41,46)(H,42,47)
InChIKeyQDZFIVWZDPGECI-UHFFFAOYSA-N
XLogP4.64
TPSA186.05 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.31
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 86294595
[(2S)-1-[4-[2-[4-[(2R)-2-acetyloxy-3-chloropropoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-yl] acetate
CID 86293637
[(2S)-2-acetyloxy-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] acetate
CID 86293255
[1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate
CID 154608105
[2-[1-(2-azaniumylacetyl)oxy-3-[4-[4-[2-(2-azaniumylacetyl)oxy-3-chloropropoxy]benzoyl]phenoxy]propan-2-yl]oxy-2-oxoethyl]azanium
CID 140606061
[(2R)-1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-methoxypropan-2-yl] acetate
CID 118052711
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
2-methylpropyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]phenoxy]acetate
CID 67248288
[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate
CID 155145093
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-phenoxypropan-2-yl] acetate
CID 11759173

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate?
The IUPAC name of [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate (CID 90983802) is [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate.
What is the SMILES notation for [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate?
The canonical SMILES for [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate is CNCC(=O)OCC(COc1ccc(C(C)(C)c2ccc(OCC(CCl)OC(=O)CNC(=O)OC(C)(C)C)cc2)cc1)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate?
The InChIKey is QDZFIVWZDPGECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54ClN3O12/c1-36(2,3)53-34(46)41-20-32(44)51-29(18-39)22-48-27-14-10-25(11-15-27)38(7,8)26-12-16-28(17-13-26)49-23-30(24-50-31(43)19-40-9)52-33(45)21-42-35(47)54-37(4,5)6/h10-17,29-30,40H,18-24H2,1-9H3,(H,41,46)(H,42,47).
What are the key properties of [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate?
[3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate has a molecular weight of 780.31 g/mol, XLogP of 4.64, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-[3-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxypropyl] 2-(methylamino)acetate is sourced from PubChem (CID 90983802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).