pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate

C28H45N4O7P — CID 168833921

IUPACpentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate
SMILESCCC(CC)OC(=O)C(C)NP(=O)(OCC(=O)N1CCN(Cc2ccccc2)C2(CCNC2=O)C1)OCC(C)C
InChIInChI=1S/C28H45N4O7P/c1-6-24(7-2)39-26(34)22(5)30-40(36,37-18-21(3)4)38-19-25(33)31-15-16-32(17-23-11-9-8-10-12-23)28(20-31)13-14-29-27(28)35/h8-12,21-22,24H,6-7,13-20H2,1-5H3,(H,29,35)(H,30,36)
InChIKeyCAPZNQZWODIMJH-UHFFFAOYSA-N
MW580.66 g/mol
LogP3.10
Rot. Bonds14

About pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate

pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate (PubChem CID 168833921) has the molecular formula C28H45N4O7P and a molecular weight of 580.66 g/mol. Its IUPAC name is pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate
PubChem CID168833921
Molecular FormulaC28H45N4O7P
Molecular Weight580.66 g/mol
Exact Mass580.30
IUPAC Namepentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate
SMILESCCC(CC)OC(=O)C(C)NP(=O)(OCC(=O)N1CCN(Cc2ccccc2)C2(CCNC2=O)C1)OCC(C)C
InChIInChI=1S/C28H45N4O7P/c1-6-24(7-2)39-26(34)22(5)30-40(36,37-18-21(3)4)38-19-25(33)31-15-16-32(17-23-11-9-8-10-12-23)28(20-31)13-14-29-27(28)35/h8-12,21-22,24H,6-7,13-20H2,1-5H3,(H,29,35)(H,30,36)
InChIKeyCAPZNQZWODIMJH-UHFFFAOYSA-N
XLogP3.10
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate with MolForge

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Related Compounds

6-benzyl-9-(2-phosphanylacetyl)-2,6,9-triazaspiro[4.5]decan-1-one
CID 170035762
(5R)-9-acetyl-6-benzyl-2,6,9-triazaspiro[4.5]decan-1-one
CID 168833923
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
4-amino-1-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)-3-methoxybutan-1-one;dihydrochloride
CID 120597300
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
CID 60684325
4-amino-1-(4-benzyl-3,3-dimethylpiperazin-1-yl)pentan-1-one
CID 120565406
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(4-hydroxyphenyl)propanoate
CID 54422834
benzyl (2S)-2-[bis[[(2R)-2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methoxy]phosphorylamino]propanoate
CID 175799052
tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
13-(2-methylpropyl)-9-(2-phenylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077098
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate?
The IUPAC name of pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate (CID 168833921) is pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate?
The canonical SMILES for pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate is CCC(CC)OC(=O)C(C)NP(=O)(OCC(=O)N1CCN(Cc2ccccc2)C2(CCNC2=O)C1)OCC(C)C.
What is the InChIKey of pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate?
The InChIKey is CAPZNQZWODIMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N4O7P/c1-6-24(7-2)39-26(34)22(5)30-40(36,37-18-21(3)4)38-19-25(33)31-15-16-32(17-23-11-9-8-10-12-23)28(20-31)13-14-29-27(28)35/h8-12,21-22,24H,6-7,13-20H2,1-5H3,(H,29,35)(H,30,36).
What are the key properties of pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate?
pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate has a molecular weight of 580.66 g/mol, XLogP of 3.10, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-[[[2-(6-benzyl-1-oxo-2,6,9-triazaspiro[4.5]decan-9-yl)-2-oxoethoxy]-(2-methylpropoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 168833921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).