prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C39H50N2O11 — CID 176836980

IUPACprop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESC=CCOC(=O)C(CCC(=O)NCC1OC(C)(C)OC1C1OC(C)(C)OC1C1COC(C)(C)O1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H50N2O11/c1-8-19-45-35(43)28(41-36(44)46-21-27-25-15-11-9-13-23(25)24-14-10-12-16-26(24)27)17-18-31(42)40-20-29-32(50-38(4,5)48-29)34-33(51-39(6,7)52-34)30-22-47-37(2,3)49-30/h8-16,27-30,32-34H,1,17-22H2,2-7H3,(H,40,42)(H,41,44)
InChIKeyNBBQODYEQXEJCA-UHFFFAOYSA-N
MW722.83 g/mol
LogP4.71
Rot. Bonds13

About prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 176836980) has the molecular formula C39H50N2O11 and a molecular weight of 722.83 g/mol. Its IUPAC name is prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Nameprop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
PubChem CID176836980
Molecular FormulaC39H50N2O11
Molecular Weight722.83 g/mol
Exact Mass722.34
IUPAC Nameprop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESC=CCOC(=O)C(CCC(=O)NCC1OC(C)(C)OC1C1OC(C)(C)OC1C1COC(C)(C)O1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H50N2O11/c1-8-19-45-35(43)28(41-36(44)46-21-27-25-15-11-9-13-23(25)24-14-10-12-16-26(24)27)17-18-31(42)40-20-29-32(50-38(4,5)48-29)34-33(51-39(6,7)52-34)30-22-47-37(2,3)49-30/h8-16,27-30,32-34H,1,17-22H2,2-7H3,(H,40,42)(H,41,44)
InChIKeyNBBQODYEQXEJCA-UHFFFAOYSA-N
XLogP4.71
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.83
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate with MolForge

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Related Compounds

prop-2-enyl (8S)-8-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxooctanoate
CID 158649472
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 118606163
[(3S,5S)-2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1,2-oxazolidin-5-yl] acetate
CID 101430942
prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 101235672
1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
methyl (2S)-5-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 167321881
methyl 4-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 69328675

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The IUPAC name of prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 176836980) is prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.
What is the SMILES notation for prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The canonical SMILES for prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is C=CCOC(=O)C(CCC(=O)NCC1OC(C)(C)OC1C1OC(C)(C)OC1C1COC(C)(C)O1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The InChIKey is NBBQODYEQXEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O11/c1-8-19-45-35(43)28(41-36(44)46-21-27-25-15-11-9-13-23(25)24-14-10-12-16-26(24)27)17-18-31(42)40-20-29-32(50-38(4,5)48-29)34-33(51-39(6,7)52-34)30-22-47-37(2,3)49-30/h8-16,27-30,32-34H,1,17-22H2,2-7H3,(H,40,42)(H,41,44).
What are the key properties of prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 722.83 g/mol, XLogP of 4.71, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 176836980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).