[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate

C23H38BrN2O12P — CID 174184889

IUPAC[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate
SMILESCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCNCC1CC1)OC(=O)CCNCC1CC1)OC(=O)Br
InChIInChI=1S/C23H38BrN2O12P/c1-16(27)33-12-20(38-23(24)30)15-36-39(31,32)35-14-19(37-22(29)7-9-26-11-18-4-5-18)13-34-21(28)6-8-25-10-17-2-3-17/h17-20,25-26H,2-15H2,1H3,(H,31,32)/t19?,20-/m1/s1
InChIKeySCVRVQHTUZPSCI-GFOWMXPYSA-N
MW645.44 g/mol
LogP1.82
Rot. Bonds22

About [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate

[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate (PubChem CID 174184889) has the molecular formula C23H38BrN2O12P and a molecular weight of 645.44 g/mol. Its IUPAC name is [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate.

Molecular Properties

Compound Name[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate
PubChem CID174184889
Molecular FormulaC23H38BrN2O12P
Molecular Weight645.44 g/mol
Exact Mass644.13
IUPAC Name[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate
SMILESCC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCNCC1CC1)OC(=O)CCNCC1CC1)OC(=O)Br
InChIInChI=1S/C23H38BrN2O12P/c1-16(27)33-12-20(38-23(24)30)15-36-39(31,32)35-14-19(37-22(29)7-9-26-11-18-4-5-18)13-34-21(28)6-8-25-10-17-2-3-17/h17-20,25-26H,2-15H2,1H3,(H,31,32)/t19?,20-/m1/s1
InChIKeySCVRVQHTUZPSCI-GFOWMXPYSA-N
XLogP1.82
TPSA185.02 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.44
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184892
[(2R)-1-[2,3-bis[3-(cyclopropylmethylamino)propanoyloxy]propoxy-hydroxyphosphoryl]oxy-3-methoxycarbonyloxypropan-2-yl] tetradecanoate
CID 170682500
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate
CID 174184613
4-[2-(3-carboxypropanoyloxy)-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropoxy]-4-oxobutanoic acid
CID 174184640
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(dimethylamino)propanoyloxy]propyl] 3-(dimethylamino)propanoate
CID 174184623
[2-acetyloxy-3-[2-hydrazinylethoxy(hydroxy)phosphoryl]oxypropyl] acetate
CID 135291453
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622
[(2R)-1-acetyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-pentanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] undecanoate
CID 25229556
[(2R)-1-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 155295761
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139501060
[1-acetyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] propanoate
CID 138117103

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate?
The IUPAC name of [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate (CID 174184889) is [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate.
What is the SMILES notation for [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate?
The canonical SMILES for [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate is CC(=O)OC[C@H](COP(=O)(O)OCC(COC(=O)CCNCC1CC1)OC(=O)CCNCC1CC1)OC(=O)Br.
What is the InChIKey of [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate?
The InChIKey is SCVRVQHTUZPSCI-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H38BrN2O12P/c1-16(27)33-12-20(38-23(24)30)15-36-39(31,32)35-14-19(37-22(29)7-9-26-11-18-4-5-18)13-34-21(28)6-8-25-10-17-2-3-17/h17-20,25-26H,2-15H2,1H3,(H,31,32)/t19?,20-/m1/s1.
What are the key properties of [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate?
[3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate has a molecular weight of 645.44 g/mol, XLogP of 1.82, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-3-acetyloxy-2-carbonobromidoyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(cyclopropylmethylamino)propanoyloxy]propyl] 3-(cyclopropylmethylamino)propanoate is sourced from PubChem (CID 174184889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).